lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1[C@@H](C)CC[C@@H]1N1C(=O)CC(=O)N(CCc2cccc(Cl)c2)C1=O
InChIKey: GOKWVLYEOGXUSX-ZENOOKHLSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 362.86, ALogP 3.5, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): C[C@H](c1cccc2ccccc12)N1C(=O)CC(=O)N(CCc2cccc(Cl)c2)C1=O
InChIKey: QJIHVGRFBLLOPU-MRXNPFEDSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 420.9, ALogP 4.98, HBA 3, HBD 0, PSA 57.69, QED 0.55
Compound (SMILES): O=C1CC(=O)N(C2CCCc3ccccc32)C(=O)N1C1CCCC1
InChIKey: DBKHVWDCZUKKDQ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 326.4, ALogP 3.19, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): O=C1CC(=O)N(C2CCc3ccccc32)C(=O)N1C1CCCC1
InChIKey: KLTKEDUORSJFDN-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.37, ALogP 2.8, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): O=C1CC(=O)N(C2Cc3ccccc3C2)C(=O)N1C1CCCC1
InChIKey: NZYFKJFHWYTTTJ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 312.37, ALogP 2.28, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): C[C@H](c1cccc2ccccc12)N1C(=O)CC(=O)N(C2CCCC2)C1=O
InChIKey: FAVQHQUCWSUTEZ-CQSZACIVSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 350.42, ALogP 4.02, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): O=C1CC(=O)N(C2CCCC2)C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: BPHFQSNAQYOYJQ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.3, ALogP 3.33, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): O=C1CC(=O)N(C2CCCC2)C(=O)N1Cc1cccc(Cl)c1
InChIKey: PXNPRJOAPOHOEK-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 320.78, ALogP 2.96, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): O=C1CC(=O)N(C2CCCC2)C(=O)N1Cc1ccc(Cl)cc1
InChIKey: OXLYCPCAMUWCIZ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 320.78, ALogP 2.96, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): O=C1CC(=O)N(C2CCCC2)C(=O)N1CCCc1ccccc1
InChIKey: IWIDIGPEACEUGY-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 314.39, ALogP 2.74, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): O=C1CC(=O)N(C2CCCC2)C(=O)N1CCc1cc(Cl)cc(Cl)c1
InChIKey: LEOTXLHTVJACEL-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 369.25, ALogP 3.66, HBA 3, HBD 0, PSA 57.69, QED 0.76
Compound (SMILES): O=C1CC(=O)N(C2CCCC2)C(=O)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: FPWZHDSSYQQWJI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 369.25, ALogP 3.66, HBA 3, HBD 0, PSA 57.69, QED 0.76
Compound (SMILES): O=C1CC(=O)N(C2CCCC2)C(=O)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MSWVJSGZYLTDHF-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 436.35, ALogP 4.39, HBA 3, HBD 0, PSA 57.69, QED 0.52
Compound (SMILES): CC(C)c1ccc(CCN2C(=O)CC(=O)N(C3CCCC3)C2=O)cc1
InChIKey: BYJJEOBZDXNGCB-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 342.44, ALogP 3.48, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): O=C1CC(=O)N(C2CCCC2)C(=O)N1CC(c1ccccc1)c1ccccc1
InChIKey: VRTMCLSXDVZSAW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 376.46, ALogP 3.94, HBA 3, HBD 0, PSA 57.69, QED 0.74
Compound (SMILES): O=C1CC(=O)N(C2CCCC2)C(=O)N1CCC(c1ccccc1)c1ccccc1
InChIKey: BABHPHWGFSVHQU-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 390.48, ALogP 4.33, HBA 3, HBD 0, PSA 57.69, QED 0.69
Compound (SMILES): O=C1CC(=O)N(C2CCCC2)C(=O)N1CCc1ccc(-c2ccccc2)cc1
InChIKey: UYXCBAGDHXGDBK-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 376.46, ALogP 4.02, HBA 3, HBD 0, PSA 57.69, QED 0.74
Compound (SMILES): O=C1CC(=O)N(C2CCCC2)C(=O)N1CCc1ccc(OCc2ccccc2)cc1
InChIKey: QHTVPNZLHWSHMS-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 406.48, ALogP 3.93, HBA 4, HBD 0, PSA 66.92, QED 0.65
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)N1C(=O)CC(=O)N(C2CCCC2)C1=O
InChIKey: FUQYXCZINJLBFV-HNNXBMFYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.39, ALogP 1.89, HBA 5, HBD 0, PSA 83.99, QED 0.59
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)N1C(=O)CC(=O)N(C2CCCC2)C1=O
InChIKey: FUQYXCZINJLBFV-OAHLLOKOSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 358.39, ALogP 1.89, HBA 5, HBD 0, PSA 83.99, QED 0.59
Compound (SMILES): COC(=O)C(Cc1ccc(Cl)cc1)N1C(=O)CC(=O)N(C2CCCC2)C1=O
InChIKey: OCKZAMMZTWPTKQ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 392.84, ALogP 2.55, HBA 5, HBD 0, PSA 83.99, QED 0.57
Compound (SMILES): O=C1CC(=O)N(C2CCCC2)C(=O)N1CC1(c2ccc(Cl)cc2)CC1
InChIKey: RJFJGFJKAKRSNX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 360.84, ALogP 3.5, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): CC(CN1C(=O)CC(=O)N(C2CCCC2)C1=O)c1cccc(Cl)c1
InChIKey: WMPUQAUODFPTRQ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 348.83, ALogP 3.57, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): CC(C)(CN1C(=O)CC(=O)N(C2CCCC2)C1=O)c1cccc(Cl)c1
InChIKey: NCMWKCBRKVEZIW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 362.86, ALogP 3.74, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): CC(C)(CN1C(=O)CC(=O)N(C2CCCC2)C1=O)c1cccc(C(F)(F)F)c1
InChIKey: OKBLELHWHJNDFF-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 396.41, ALogP 4.11, HBA 3, HBD 0, PSA 57.69, QED 0.72
Compound (SMILES): CC(CN1C(=O)CC(=O)N(C2CC3CCC2C3)C1=O)c1ccc(Cl)cc1
InChIKey: FNLOYSHYLCJHER-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 374.87, ALogP 3.81, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): CC(Cc1ccc(Cl)cc1)N1C(=O)CC(=O)N(C2CC3CCC2C3)C1=O
InChIKey: XRMFYWPUUCWBAI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 374.87, ALogP 3.64, HBA 3, HBD 0, PSA 57.69, QED 0.76
Compound (SMILES): CC(CN1C(=O)CC(=O)N(C2CC3CCC2C3)C1=O)c1cccc(Cl)c1
InChIKey: GTOBYXNRRUPZQS-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 374.87, ALogP 3.81, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): CC(C)(CN1C(=O)CC(=O)N(C2CC3CCC2C3)C1=O)c1cccc(Cl)c1
InChIKey: ZLXVZHLIVCPKOH-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 388.9, ALogP 3.99, HBA 3, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): O=C1CC(=O)N(C2CC3CCC2C3)C(=O)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NNJWHZVJWCHNGX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 462.39, ALogP 4.64, HBA 3, HBD 0, PSA 57.69, QED 0.48
Compound (SMILES): O=C1CC(=O)N(C2CC3CCC2C3)C(=O)N1CCc1cc(Cl)cc(Cl)c1
InChIKey: MNUGYYFFOWZMDJ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 395.29, ALogP 3.91, HBA 3, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): FCCn1ccc2ccc(-c3nnc(N4CCN5CCC4CC5)o3)cc21
InChIKey: ZRTUGMRLPXGKGZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of (+/-)[3H]-epibatidine from human alpha3beta4 nAChR transfected in HEK293 cells after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 355.42, ALogP 2.95, HBA 6, HBD 0, PSA 50.33, QED 0.72
Compound (SMILES): CC(C)(C)C1=CC(=NNC(=O)c2ccccc2)C=C(C(C)(C)C)C1=O
InChIKey: LJSCPVBDGOFMAT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep placental COX-2 using arachidonic acid as substrate assessed as production of PGF2alpha by enzyme immunoassay in presence of stannous chloride
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 338.45, ALogP 4.3, HBA 3, HBD 1, PSA 58.53, QED 0.65
Compound (SMILES): CC(C)(C)C1=CC(=NNC(=O)c2cccnc2)C=C(C(C)(C)C)C1=O
InChIKey: MCYFPBQWTYELOJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep placental COX-2 using arachidonic acid as substrate assessed as production of PGF2alpha by enzyme immunoassay in presence of stannous chloride
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 339.44, ALogP 3.7, HBA 4, HBD 1, PSA 71.42, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: LYBUYLOGJNQDIK-PXUYJNPLSA-N
Target: GP41 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76270
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells compound preincubated for 1 hr followed by wash out measured after 48 hrs by prime/wash assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 4289.67
Compound (SMILES): CNC[C@H]1CCC[C@H]1c1ccc2[nH]cc(C#N)c2c1
InChIKey: PUIPTRFLVUMEKQ-OCCSQVGLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cell membranes
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 253.35, ALogP 3.14, HBA 2, HBD 2, PSA 51.61, QED 0.88
Compound (SMILES): CNC[C@@H]1CCC[C@H]1c1ccc2[nH]cc(C#N)c2c1
InChIKey: PUIPTRFLVUMEKQ-JSGCOSHPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cell membranes
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 253.35, ALogP 3.14, HBA 2, HBD 2, PSA 51.61, QED 0.88
Compound (SMILES): CN(C)C[C@@H]1CCC[C@H]1c1ccc2[nH]cc(C#N)c2c1
InChIKey: DWEUBXIQNVYDHT-ZFWWWQNUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membranes
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 267.38, ALogP 3.48, HBA 2, HBD 1, PSA 42.82, QED 0.92
Compound (SMILES): O=C1CC(=O)N(C2CC3CCC2C3)C(=O)N1CCc1cccc(C(F)(F)F)c1
InChIKey: UYEXFTZFTBKTSS-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 394.39, ALogP 3.62, HBA 3, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): O=C1CC(=O)N([C@H]2C[C@H]3CC[C@@H]2C3)C(=O)N1CCc1cccc(C(F)(F)F)c1
InChIKey: UYEXFTZFTBKTSS-LZWOXQAQSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 394.39, ALogP 3.62, HBA 3, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): O=C1CC(=O)N([C@@H]2C[C@@H]3CC[C@H]2C3)C(=O)N1CCc1cccc(C(F)(F)F)c1
InChIKey: UYEXFTZFTBKTSS-IJEWVQPXSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 394.39, ALogP 3.62, HBA 3, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): CC1(C)CCC[C@H]1N1C(=O)CC(=O)N(CCc2cccc(C(F)(F)F)c2)C1=O
InChIKey: BBOLISGYTISJHF-OAHLLOKOSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 396.41, ALogP 4.01, HBA 3, HBD 0, PSA 57.69, QED 0.72
Compound (SMILES): COC(=O)C1=C(C)NC(=S)N(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: IPPPADHTNWDRJH-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit voltage-dependent L-type calcium channel Cav1.2alpha-1C expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 393.42, ALogP 2.82, HBA 7, HBD 1, PSA 111.01, QED 0.36
Compound (SMILES): O=C1CC(=O)N(C2CCCC2)C(=O)N1CCc1cccc(Cl)c1
InChIKey: AJKSBVCOTKODMF-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 334.8, ALogP 3.01, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): C[C@@H]1CCC[C@@H]1N1C(=O)CC(=O)N(CCc2cccc(Cl)c2)C1=O
InChIKey: JGCNZILWZBJOMI-DOMZBBRYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 348.83, ALogP 3.25, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): C[C@H]1CCC[C@H]1N1C(=O)CC(=O)N(CCc2cccc(Cl)c2)C1=O
InChIKey: JGCNZILWZBJOMI-SWLSCSKDSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 348.83, ALogP 3.25, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): CC1(C)CCC[C@@H]1N1C(=O)CC(=O)N(CCc2cccc(Cl)c2)C1=O
InChIKey: MTWKHJUQYFVCHB-HNNXBMFYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 362.86, ALogP 3.64, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): CC1(C)CCC[C@H]1N1C(=O)CC(=O)N(CCc2cccc(Cl)c2)C1=O
InChIKey: MTWKHJUQYFVCHB-OAHLLOKOSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 362.86, ALogP 3.64, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): CC1CCC(N2C(=O)CC(=O)N(CCc3cccc(Cl)c3)C2=O)C1
InChIKey: PROGJMDSZVGORE-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 348.83, ALogP 3.25, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): CC1(C)CCC(N2C(=O)CC(=O)N(CCc3cccc(Cl)c3)C2=O)C1
InChIKey: PLVFCLKRSMXMLU-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 362.86, ALogP 3.64, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): CCC1CCC(N2C(=O)CC(=O)N(CCc3cccc(Cl)c3)C2=O)C1
InChIKey: ASUPALFNMIVBLS-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 362.86, ALogP 3.64, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): C[C@H]1CCC[C@@H]1N1C(=O)CC(=O)N(CCc2cccc(Cl)c2)C1=O
InChIKey: JGCNZILWZBJOMI-WFASDCNBSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 348.83, ALogP 3.25, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): CC1CCC(N2C(=O)CC(=O)N(CCc3cccc(Cl)c3)C2=O)CC1
InChIKey: QTDSYTSWQYNZSB-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 362.86, ALogP 3.64, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): C[C@H]1CCCC[C@H]1N1C(=O)CC(=O)N(CCc2cccc(Cl)c2)C1=O
InChIKey: JGNHOVKHRJQKTI-XJKSGUPXSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 362.86, ALogP 3.64, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): C[C@@H](C1CCCCC1)N1C(=O)CC(=O)N(CCc2cccc(Cl)c2)C1=O
InChIKey: YDLHMUFCKVDRIE-AWEZNQCLSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 376.88, ALogP 4.03, HBA 3, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): C[C@H](C1CCCCC1)N1C(=O)CC(=O)N(CCc2cccc(Cl)c2)C1=O
InChIKey: YDLHMUFCKVDRIE-CQSZACIVSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 376.88, ALogP 4.03, HBA 3, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): O=C1CC(=O)N(C[C@H]2CCCO2)C(=O)N1CCc1cccc(Cl)c1
InChIKey: KGTWIWDFJMQFRA-CQSZACIVSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.8, ALogP 2.24, HBA 4, HBD 0, PSA 66.92, QED 0.76
Compound (SMILES): O=C1CC(=O)N([C@H]2C[C@H]3CC[C@@H]2C3)C(=O)N1CCc1cccc(Cl)c1
InChIKey: DCCFYCBYFZNPGZ-LZWOXQAQSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 360.84, ALogP 3.25, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): O=C1CC(=O)N([C@@H]2C[C@@H]3CC[C@H]2C3)C(=O)N1CCc1cccc(Cl)c1
InChIKey: DCCFYCBYFZNPGZ-IJEWVQPXSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 360.84, ALogP 3.25, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](N1C(=O)CC(=O)N(CCc3cccc(Cl)c3)C1=O)C2
InChIKey: HMUUPXGVRHNTPJ-ZWWNWMABSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.92, ALogP 4.28, HBA 3, HBD 0, PSA 57.69, QED 0.71
Compound (SMILES): CC1(C)[C@@H]2CC[C@H](CN3C(=O)CC(=O)N(CCc4cccc(Cl)c4)C3=O)[C@H]1C2
InChIKey: XADKVGGRZIWFQC-JFIYKMOQSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.92, ALogP 4.14, HBA 3, HBD 0, PSA 57.69, QED 0.7
Compound (SMILES): C[C@H]1[C@H](N2C(=O)CC(=O)N(CCc3cccc(Cl)c3)C2=O)C[C@@H]2C[C@H]1C2(C)C
InChIKey: GQKLSSZFSJGFQZ-AETAKHFUSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.92, ALogP 4.13, HBA 3, HBD 0, PSA 57.69, QED 0.71
Compound (SMILES): C[C@@H]1[C@@H](N2C(=O)CC(=O)N(CCc3cccc(Cl)c3)C2=O)C[C@H]2C[C@@H]1C2(C)C
InChIKey: GQKLSSZFSJGFQZ-DHXZDTOLSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.92, ALogP 4.13, HBA 3, HBD 0, PSA 57.69, QED 0.71
Compound (SMILES): O=C1CC(=O)N(C2CC3CCC2C3)C(=O)N1CCc1ccc(Cl)cc1
InChIKey: AMRPDRKKGBUQSS-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 360.84, ALogP 3.25, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): C[C@@H]1CCC[C@@H]1N1C(=O)CC(=O)N(CCc2ccc(Cl)cc2)C1=O
InChIKey: ZBMFHOJQGNDBJA-DOMZBBRYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 348.83, ALogP 3.25, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): C[C@H]1CCC[C@H]1N1C(=O)CC(=O)N(CCc2ccc(Cl)cc2)C1=O
InChIKey: ZBMFHOJQGNDBJA-SWLSCSKDSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 348.83, ALogP 3.25, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): CC1(C)CCC[C@@H]1N1C(=O)CC(=O)N(CCc2ccc(Cl)cc2)C1=O
InChIKey: KCLRPHBXNOKMFE-HNNXBMFYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 362.86, ALogP 3.64, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): CC1(C)CCC[C@H]1N1C(=O)CC(=O)N(CCc2ccc(Cl)cc2)C1=O
InChIKey: KCLRPHBXNOKMFE-OAHLLOKOSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 362.86, ALogP 3.64, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): CC1CCC(N2C(=O)CC(=O)N(CCc3ccc(Cl)cc3)C2=O)C1
InChIKey: FLQXRRHYRQYFCC-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 348.83, ALogP 3.25, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): CC1(C)CCC(N2C(=O)CC(=O)N(CCc3ccc(Cl)cc3)C2=O)C1
InChIKey: ZVPGTNZAMTXWKJ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 362.86, ALogP 3.64, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): CCC1CCC(N2C(=O)CC(=O)N(CCc3ccc(Cl)cc3)C2=O)C1
InChIKey: YHWWPYUITXNAKW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 362.86, ALogP 3.64, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): C[C@H]1CCC[C@@H]1N1C(=O)CC(=O)N(CCc2ccc(Cl)cc2)C1=O
InChIKey: ZBMFHOJQGNDBJA-WFASDCNBSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 348.83, ALogP 3.25, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): CC1CCC(N2C(=O)CC(=O)N(CCc3ccc(Cl)cc3)C2=O)CC1
InChIKey: CKZGPMLVLBAAHV-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 362.86, ALogP 3.64, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): C[C@H]1CCCC[C@H]1N1C(=O)CC(=O)N(CCc2ccc(Cl)cc2)C1=O
InChIKey: WHFVNZONTMVQGV-XJKSGUPXSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 362.86, ALogP 3.64, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): C[C@@H](C1CCCCC1)N1C(=O)CC(=O)N(CCc2ccc(Cl)cc2)C1=O
InChIKey: DUSDZHJBSIONSR-AWEZNQCLSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 376.88, ALogP 4.03, HBA 3, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): C[C@H](C1CCCCC1)N1C(=O)CC(=O)N(CCc2ccc(Cl)cc2)C1=O
InChIKey: DUSDZHJBSIONSR-CQSZACIVSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 376.88, ALogP 4.03, HBA 3, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): O=C1CC(=O)N(C[C@H]2CCCO2)C(=O)N1CCc1ccc(Cl)cc1
InChIKey: NPTQLWJTMWYFPR-CQSZACIVSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.8, ALogP 2.24, HBA 4, HBD 0, PSA 66.92, QED 0.76
Compound (SMILES): O=C1CC(=O)N([C@H]2C[C@H]3CC[C@@H]2C3)C(=O)N1CCc1ccc(Cl)cc1
InChIKey: AMRPDRKKGBUQSS-LZWOXQAQSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 360.84, ALogP 3.25, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): O=C1CC(=O)N([C@@H]2C[C@@H]3CC[C@H]2C3)C(=O)N1CCc1ccc(Cl)cc1
InChIKey: AMRPDRKKGBUQSS-IJEWVQPXSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 360.84, ALogP 3.25, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](N1C(=O)CC(=O)N(CCc3ccc(Cl)cc3)C1=O)C2
InChIKey: YYHKGMNCVMPCGZ-ZWWNWMABSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.92, ALogP 4.28, HBA 3, HBD 0, PSA 57.69, QED 0.71
Compound (SMILES): CC1(C)[C@@H]2CC[C@H](CN3C(=O)CC(=O)N(CCc4ccc(Cl)cc4)C3=O)[C@H]1C2
InChIKey: DHCUZFWNXIADAL-JFIYKMOQSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.92, ALogP 4.14, HBA 3, HBD 0, PSA 57.69, QED 0.7
Compound (SMILES): C[C@H]1[C@H](N2C(=O)CC(=O)N(CCc3ccc(Cl)cc3)C2=O)C[C@@H]2C[C@H]1C2(C)C
InChIKey: SHIWYZPUXXEVIX-AETAKHFUSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 402.92, ALogP 4.13, HBA 3, HBD 0, PSA 57.69, QED 0.71
Compound (SMILES): O=C(NCCCCCCc1ccccc1)SCc1ccccc1F
InChIKey: UHUVJMZFLFMMLG-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Inhibition of human HL expressed in HEK293 cells using PED-A1 as substrate by spectrophotometry
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 345.48, ALogP 5.57, HBA 2, HBD 1, PSA 29.1, QED 0.6
Compound (SMILES): COc1ccc(-c2cc(Nc3nc(C(=O)Nc4ccccc4N4CCNCC4)cs3)[nH]n2)cc1
InChIKey: ACYNADYUOBVZNX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 475.58, ALogP 3.95, HBA 8, HBD 4, PSA 107.2, QED 0.32
Compound (SMILES): O=C(Nc1cnccc1N1CCNCC1)c1csc(-c2ccc3[nH]ccc3c2)n1
InChIKey: XKZZOSWXBFUKQZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 404.5, ALogP 3.35, HBA 6, HBD 3, PSA 85.94, QED 0.49
Compound (SMILES): O=C(Nc1cnccc1N1CCNCC1)c1csc(-c2ccc3sccc3c2)n1
InChIKey: GFTMHUSWBFXXNT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 421.55, ALogP 4.08, HBA 7, HBD 2, PSA 70.15, QED 0.52
Compound (SMILES): O=C(Nc1cnccc1N1CCNCC1)c1csc(-c2cc3ccccc3s2)n1
InChIKey: ODOVYJKTSPVTPU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 421.55, ALogP 4.08, HBA 7, HBD 2, PSA 70.15, QED 0.52
Compound (SMILES): O=C(Nc1cnccc1N1CCNCC1)c1csc(N2Cc3ccccc3C2)n1
InChIKey: AYAXVQBKPXNVMJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 406.52, ALogP 2.72, HBA 7, HBD 2, PSA 73.39, QED 0.69
Compound (SMILES): O=C(Nc1cnccc1N1CCNCC1)c1csc(N2Cc3ccccc3C2=O)n1
InChIKey: AGTFRKAFDLLYOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 420.5, ALogP 2.36, HBA 7, HBD 2, PSA 90.46, QED 0.67
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2
InChIKey: KLJVDMAOKMSBQX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 450.52, ALogP 2.37, HBA 8, HBD 2, PSA 99.69, QED 0.62
Compound (SMILES): COc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N3CCC[C@H]3C(=O)O)c2)cc1
InChIKey: DMZAQSNZHAMCAT-QHCPKHFHSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Glycogen Synthase Activity Assay: To a polystyrene 96-well plate, a solution containing 30 mM glycylglycine (pH 7.3), 40 mM KCl, 20 mM MgCl2, 9.2% DMSO containing one of the test compounds at various concentrations, and 10 mM glucose-6-phosphate (Sigma-Aldrich Corporation, G7879) was added by 12 uL/well. Next, a substrate solution containing 30 mM glycylglycine (pH 7.3), 4.3 mg/mL of glycogen (Sigma-Aldrich Corporation, G8876), 21.6 mM UDP-glucose (Sigma-Aldrich Corporation, U4625), 21.6 mM phosphoenolpyruvic acid (Sigma-Aldrich Corporation, P0564), and 4.05 mM NADH (Sigma-Aldrich Corporation, N8129) was added by 18 uL/well. Further, an enzyme solution containing 50 mM Tris-HCl (pH 8.0), 27 mM DTT (Nacalai Tesque, Inc., 14128-04), 0.2 mg/mL of bovine serum albumin, 0.17 mg/mL of the glycogen synthase, 1.5 uL of a pyruvate kinase/lactate dehydrogenase solution (Sigma-Aldrich Corporation, P0294) was added by 18 uL/well to prepare a reaction solution. After the reaction solution was incubated (at 30° C. for 25 minutes for Examples 1 to 10, at 37° C. for 20 minutes for Examples 11 to 75), the absorbance at 340 nm was measured using Benchmark Plus (Bio-Rad Laboratories, Inc.).
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 467.47, ALogP 4.91, HBA 4, HBD 1, PSA 76.07, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(O)cc1CCCC[C@@H]1C[C@@H]2C[C@@]3(O[C@H](CCC3(C)C)CC(=O)O[C@@H](CO)CC(=O)O2)O1
InChIKey: CEKRSAHOOABOIH-SRNYKQFGSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to PKCdelta-C1B domain peptide (unknown origin)
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 547.65, ALogP 3.75, HBA 9, HBD 3, PSA 140.62, QED 0.26
Compound (SMILES): CC(=O)Nc1ccc(CCCC[C@@H]2C[C@@H]3C[C@@]4(O[C@H](CCC4(C)C)CC(=O)O[C@@H](CO)CC(=O)O3)O2)cc1O
InChIKey: VBVNCTKBGHFPHV-CEMXZPMNSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to PKCdelta-C1B domain peptide (unknown origin)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 547.65, ALogP 3.75, HBA 9, HBD 3, PSA 140.62, QED 0.26
Compound (SMILES): CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4cc(O)ccc4Br)O[C@@]1(C3)O2
InChIKey: XAVHENBENCIKCO-DAACTFMNSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to PKCdelta-C1B domain peptide (unknown origin)
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 569.49, ALogP 4.56, HBA 8, HBD 2, PSA 111.52, QED 0.38
Compound (SMILES): CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4cc(O)c(Br)cc4Br)O[C@@]1(C3)O2
InChIKey: GUKVSTYFEZYGOC-CMAASPMFSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to PKCdelta-C1B domain peptide (unknown origin)
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 648.39, ALogP 5.32, HBA 8, HBD 2, PSA 111.52, QED 0.32
Compound (SMILES): CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4c(Br)cc(Br)c(O)c4Br)O[C@@]1(C3)O2
InChIKey: BJGWWCQYDASCGW-PIZKIHOPSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to PKCdelta-C1B domain peptide (unknown origin)
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 727.28, ALogP 6.08, HBA 8, HBD 2, PSA 111.52, QED 0.27
Compound (SMILES): CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4ccc(I)c(O)c4)O[C@@]1(C3)O2
InChIKey: VBROMDNWBHHGHB-HBCDKKEGSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to PKCdelta-C1B domain peptide (unknown origin)
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 616.49, ALogP 4.4, HBA 8, HBD 2, PSA 111.52, QED 0.28
Compound (SMILES): CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4cc(O)ccc4I)O[C@@]1(C3)O2
InChIKey: ZAYHCVRWWOVPAS-DAACTFMNSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to PKCdelta-C1B domain peptide (unknown origin)
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 616.49, ALogP 4.4, HBA 8, HBD 2, PSA 111.52, QED 0.28
Compound (SMILES): COc1cccc(CCCC[C@@H]2C[C@@H]3C[C@@]4(O[C@H](CCC4(C)C)CC(=O)O[C@@H](CO)CC(=O)O3)O2)c1
InChIKey: VHDAXIULHUBAGB-PCQQEBMQSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to PKCdelta-C1B domain peptide (unknown origin)
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 504.62, ALogP 4.1, HBA 8, HBD 1, PSA 100.52, QED 0.44
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N3CC(F)C3)ncnn12
InChIKey: NXNPDXUSIAPGFQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 431.4, ALogP 3.68, HBA 7, HBD 0, PSA 64.14, QED 0.46
Compound (SMILES): Cn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(C(F)(F)F)cc1
InChIKey: SHAVEYUXRBIMLA-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human full length PDE2A3 expressed in insect SF-21 cells using [3H]-cGMP as substrate by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 413.41, ALogP 3.66, HBA 7, HBD 0, PSA 64.66, QED 0.51
Compound (SMILES): N#Cc1ccc(CN(Cc2cccnc2)Cc2ccc(F)c(F)c2)s1
InChIKey: GQSSFCHTFUVDRF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at biotinylated REV-ERBalpha (unknown origin) assessed as increase in biotinylated NCOR peptide recruitment after 1 hr by FRET assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 355.41, ALogP 4.5, HBA 4, HBD 0, PSA 39.92, QED 0.65
Compound (SMILES): COc1ccc(CN(Cc2cccnc2)Cc2ccc(C#N)s2)cc1
InChIKey: CXIVQKSVSIGZOL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at biotinylated REV-ERBalpha (unknown origin) assessed as increase in biotinylated NCOR peptide recruitment after 1 hr by FRET assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 349.46, ALogP 4.23, HBA 5, HBD 0, PSA 49.15, QED 0.64
Compound (SMILES): N#Cc1ccc(CN(Cc2cccnc2)Cc2cc(F)ccc2F)s1
InChIKey: GNFKZGIDRXSAFM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at biotinylated REV-ERBalpha (unknown origin) assessed as increase in biotinylated NCOR peptide recruitment after 1 hr by FRET assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 355.41, ALogP 4.5, HBA 4, HBD 0, PSA 39.92, QED 0.65
Compound (SMILES): N#Cc1ccc(CN(Cc2cccnc2)Cc2ccccc2F)s1
InChIKey: FGYJCWSLTATFCE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at biotinylated REV-ERBalpha (unknown origin) assessed as increase in biotinylated NCOR peptide recruitment after 1 hr by FRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.42, ALogP 4.36, HBA 4, HBD 0, PSA 39.92, QED 0.67