lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1cccc(C(F)(F)F)c1
InChIKey: FOBRVMHYTDWMJG-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 565.59, ALogP 3.66, HBA 6, HBD 4, PSA 133.83, QED 0.27
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: WYYJIPJWAOEKRW-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 587.54, ALogP 3.34, HBA 6, HBD 4, PSA 133.83, QED 0.12
Compound (SMILES): COc1nn(-c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c(=O)o1
InChIKey: QPUXQWSDBKIGCJ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of hormone sensitive lipase (HSL).
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 367.41, ALogP 3.38, HBA 6, HBD 1, PSA 86.36, QED 0.76
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1nccc2ccccc12
InChIKey: SFOHMHDPSOPFJL-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 518.61, ALogP 3.66, HBA 6, HBD 3, PSA 126.49, QED 0.31
Compound (SMILES): CCSc1nc(-c2ccc(OC)cc2)nn1C(=O)N(C)c1ccccc1
InChIKey: UXHHCYYVWMSZBI-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of hormone sensitive lipase (HSL).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 368.46, ALogP 4.17, HBA 6, HBD 0, PSA 60.25, QED 0.63
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccc2ccccc2n1
InChIKey: LWZDBQBMLCPSSM-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 518.61, ALogP 3.66, HBA 6, HBD 3, PSA 126.49, QED 0.31
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)Cc1c[nH]c2ccccc12)c1nc(Cc2ccc(C(F)(F)F)cc2)no1
InChIKey: LNUGGZSSAXGMON-QYBDOPJKSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding affinity against SH2 domain of Zeta-chain (TCR) associated protein kinase 70 kDa
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 671.57, ALogP 4.78, HBA 7, HBD 5, PSA 179.67, QED 0.12
Compound (SMILES): CSc1nc(-c2ccc(OC(F)(F)F)cc2)nn1C(=O)N(C)c1ccccc1
InChIKey: RKKAABIABTWSCU-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of hormone sensitive lipase (HSL).
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 408.4, ALogP 4.67, HBA 6, HBD 0, PSA 60.25, QED 0.59
Compound (SMILES): COc1ccc(-c2cnc(N3Cc4c(nc5ccccc5c4O)C3c3ccc4c(c3)OCO4)nc2)cc1
InChIKey: HRLBCKSHWMHNGK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Phosphodiesterase 5 activity of human corpus cavernosum
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 490.52, ALogP 5.24, HBA 8, HBD 1, PSA 89.83, QED 0.37
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(O)cc3)nc12
InChIKey: KOUGHMOSYJCJLE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibition against human full length PARP protein
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 253.26, ALogP 2.03, HBA 3, HBD 3, PSA 92, QED 0.65
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1ccc(OCc2ccccc2)cc1
InChIKey: BOVPSXHLLSLLHY-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 665.79, ALogP 5.05, HBA 7, HBD 4, PSA 143.06, QED 0.12
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1ccc(Oc2ccccc2)cc1
InChIKey: WIWTZPBWDNQRGX-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 651.76, ALogP 5.27, HBA 7, HBD 4, PSA 143.06, QED 0.12
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(OC)OC
InChIKey: PVWAECRYPMJXPR-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 465.55, ALogP 1.53, HBA 7, HBD 3, PSA 132.06, QED 0.28
Compound (SMILES): COc1ccc(-c2nc3c(C(N)=O)cccc3n2C)cc1
InChIKey: OUYLJUGKAHFFAR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibition against human full length PARP protein
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 281.31, ALogP 2.35, HBA 4, HBD 1, PSA 70.14, QED 0.8
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)Cc1ccc(F)c(F)c1)c1nc(Cc2ccc(C(F)(F)F)cc2)no1
InChIKey: PVIWMUBSVVGDRQ-FYSMJZIKSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding affinity against SH2 domain of Zeta-chain (TCR) associated protein kinase 70 kDa
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 668.51, ALogP 4.58, HBA 7, HBD 4, PSA 163.88, QED 0.13
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)Cc1cccs1)c1nc(Cc2ccc(C(F)(F)F)cc2)no1
InChIKey: GHTIUIFUKDTBOM-AOMKIAJQSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding affinity against SH2 domain of Zeta-chain (TCR) associated protein kinase 70 kDa
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 638.56, ALogP 4.36, HBA 8, HBD 4, PSA 163.88, QED 0.17
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: OCIZFJKKIPDOAQ-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 771.91, ALogP 6.63, HBA 8, HBD 4, PSA 152.29, QED 0.06
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1cccc(Oc2ccc(Cl)c(Cl)c2)c1
InChIKey: PCBGEKNWVUOWNB-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 720.65, ALogP 6.57, HBA 7, HBD 4, PSA 143.06, QED 0.1
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1cccc(Oc2cccc(C(F)(F)F)c2)c1
InChIKey: MDMSJUTXKFAZPC-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 719.76, ALogP 6.29, HBA 7, HBD 4, PSA 143.06, QED 0.1
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1ccc2ccccc2c1
InChIKey: NRYJQWJSMMVVFJ-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 547.65, ALogP 3.79, HBA 6, HBD 4, PSA 133.83, QED 0.24
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1cccc2ccccc12
InChIKey: ODDXFSGPQQWPEO-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 547.65, ALogP 3.79, HBA 6, HBD 4, PSA 133.83, QED 0.24
Compound (SMILES): OC1(c2ccccn2)c2ccccc2C2=NCCN21
InChIKey: HOFNFJPCBIJSSV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 from Dopamine Transporter of rat striatal membrane
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 251.29, ALogP 1.35, HBA 4, HBD 1, PSA 48.72, QED 0.83
Compound (SMILES): COc1ccc(-c2nc(/C=N/c3ccc(F)cc3C(=O)O)c(O)o2)cc1
InChIKey: WFUAGDQIZKEHJX-AWQFTUOYSA-N
Target: Holo-[acyl-carrier-protein] synthase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96618
Assay: In vitro inhibitory activity against Holo-[acyl-carrier-protein] synthase was determined using Bacillus subtilis GST-Acp-HTRFassay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 356.31, ALogP 3.64, HBA 6, HBD 2, PSA 105.15, QED 0.68
Compound (SMILES): O=C1c2c(O)cccc2C(=Cc2ccccc2)c2cccc(O)c21
InChIKey: MMJUMIPKGYAQCT-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for the inhibition of lipid peroxidation in bovine brain phospholipid liposomes
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 314.34, ALogP 4.23, HBA 3, HBD 2, PSA 57.53, QED 0.55
Compound (SMILES): CSc1nc(-c2ccc(C)cc2)nn1C(=O)N(C)C
InChIKey: BTBHHMNHCCVBKZ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of hormone sensitive lipase (HSL).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 276.37, ALogP 2.51, HBA 5, HBD 0, PSA 51.02, QED 0.79
Compound (SMILES): Ic1nc(NCc2ccccc2)c2ncn(C3CCCC3)c2n1
InChIKey: UGMXJNROXDAJKE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 419.27, ALogP 4.16, HBA 5, HBD 1, PSA 55.63, QED 0.51
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: VOYPZWXOCAWFKB-ZJZGAYNASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Concentration required for 50% inhibition of [3H]DAGO binding to mu opioid receptor in crude rat brain homogenates
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 687.78, ALogP -2.1, HBA 10, HBD 9, PSA 272.14, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)N(N)C(=O)CNC(=O)CN(N)C(=O)[C@H](Cc1ccc(ON)cc1)NN)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: USSSFJLCBNNKOE-MGDCHWCSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Concentration required for 50% inhibition of [3H]DAGO binding to mu opioid receptor in crude rat brain homogenates
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 731.88, ALogP -2.69, HBA 13, HBD 9, PSA 296.35, QED 0.04
Compound (SMILES): NC(=O)c1cccc2[nH]cnc12
InChIKey: JJDMKDXGNVJWCD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 161.16, ALogP 0.66, HBA 2, HBD 2, PSA 71.77, QED 0.64
Compound (SMILES): NC(=O)c1cccc2[nH]c(C(F)(F)F)nc12
InChIKey: VANPTVOCOWCFLO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibition against human full length PARP protein
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 229.16, ALogP 1.68, HBA 2, HBD 2, PSA 71.77, QED 0.78
Compound (SMILES): C=CCNc1nc(N2CCC(NCC3CCCCc4ccccc43)CC2)nc2c1ncn2CC=C
InChIKey: FIWJXQUQMAGBPN-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02485
Assay: Inhibition of [3H]D-888 binding to L-type [Ca2+] channel of membranes from rat skeletal muscle
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 471.65, ALogP 4.68, HBA 7, HBD 2, PSA 70.9, QED 0.35
Compound (SMILES): CCCn1ncc(C2=CCCNC2)n1
InChIKey: ABVGWLAAGJYZDT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity for muscarinic M1 receptor by displacing [3H]pirenzepine binding on rat brain homogenate.
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 192.27, ALogP 1.06, HBA 4, HBD 1, PSA 42.74, QED 0.78
Compound (SMILES): CCn1ncc(C2=CCCNC2)n1
InChIKey: VBJAUEDVWCIAPY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity for muscarinic M1 receptor by displacing [3H]pirenzepine binding on rat brain homogenate.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 178.24, ALogP 0.67, HBA 4, HBD 1, PSA 42.74, QED 0.72
Compound (SMILES): COc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)cc(OC)c1OC
InChIKey: OBHBPKWDBYTINS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibition against human full length PARP protein
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 327.34, ALogP 2.35, HBA 5, HBD 2, PSA 99.46, QED 0.75
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc3ccccc3c2)no1
InChIKey: RRNYTUGEKKWGTI-NSOVKSMOSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding affinity against SH2 domain of Zeta-chain (TCR) associated protein kinase 70 kDa
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 630.59, ALogP 3.4, HBA 8, HBD 5, PSA 184.11, QED 0.12
Compound (SMILES): C=CCNc1nc(N2CCC(NC3c4ccccc4COc4ccccc43)CC2)nc2c1ncn2CC=C
InChIKey: ZZUINDNCFCBQEP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02485
Assay: Inhibition of [3H]D-888 binding to L-type [Ca2+] channel of membranes from rat skeletal muscle
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 507.64, ALogP 4.85, HBA 8, HBD 2, PSA 80.13, QED 0.33
Compound (SMILES): COc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)ccc1O
InChIKey: DHZPWLFSOLXEBY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibition against human full length PARP protein
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 283.29, ALogP 2.04, HBA 4, HBD 3, PSA 101.23, QED 0.68
Compound (SMILES): COc1ccccc1-c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: OAUAMWRHVIYHEU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibition against human full length PARP protein
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 267.29, ALogP 2.34, HBA 3, HBD 2, PSA 81, QED 0.76
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3cccc(O)c3)nc12
InChIKey: AYXVDURPJMYTRN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibition against human full length PARP protein
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 253.26, ALogP 2.03, HBA 3, HBD 3, PSA 92, QED 0.65
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)Cc1ccc2ccccc2c1)c1nc(Cc2ccc(C(F)(F)F)cc2)no1
InChIKey: XUBKOYZKDGNWKT-MMTVBGGISA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding affinity against SH2 domain of Zeta-chain (TCR) associated protein kinase 70 kDa
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 682.59, ALogP 5.45, HBA 7, HBD 4, PSA 163.88, QED 0.13
Compound (SMILES): C=CCNc1nc(N2CCC(NCC3c4ccccc4CCc4cc(OC)c(OC)c(OC)c43)CC2)nc2c1ncn2CC=C
InChIKey: GLGUOWFHHASVGA-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02485
Assay: Inhibition of [3H]D-888 binding to L-type [Ca2+] channel of membranes from rat skeletal muscle
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 609.78, ALogP 5.13, HBA 10, HBD 2, PSA 98.59, QED 0.21
Compound (SMILES): C=CCNc1nc(N2CCC(NCC3c4ccccc4N(CCC)S(=O)(=O)c4ccccc43)CC2)nc2c1ncn2CC=C
InChIKey: VTYUMKPNIZXZRB-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02485
Assay: Inhibition of [3H]D-888 binding to L-type [Ca2+] channel of membranes from rat skeletal muscle
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 612.8, ALogP 4.92, HBA 9, HBD 2, PSA 108.28, QED 0.23
Compound (SMILES): C=CCNc1nc(N2CCC(NC3c4ccccc4N(C)S(=O)(=O)c4cc(Cl)ccc43)CC2)nc2c1ncn2CC=C
InChIKey: YVTAHDZTVZAOLD-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02485
Assay: Inhibition of [3H]D-888 binding to L-type [Ca2+] channel of membranes from rat skeletal muscle
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 605.17, ALogP 4.75, HBA 9, HBD 2, PSA 108.28, QED 0.28
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1ccc(N(C)C)cc1
InChIKey: YQCYRPDLRYOZFV-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 540.66, ALogP 2.71, HBA 7, HBD 4, PSA 137.07, QED 0.27
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1cc(OC)c(OC)c(OC)c1
InChIKey: CLBKCGOYQYVDNB-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 587.67, ALogP 2.67, HBA 9, HBD 4, PSA 161.52, QED 0.22
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: WNSZSZRXSNLYSL-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 520.63, ALogP 3.63, HBA 5, HBD 4, PSA 129.39, QED 0.26
Compound (SMILES): Oc1c2c(nc3ccccc13)C(c1ccc3c(c1)CCO3)N(c1ncccn1)C2
InChIKey: DTTHOWQLCVTQCM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Phosphodiesterase 5 activity of human corpus cavernosum
Measurement: Ki = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 382.42, ALogP 3.77, HBA 6, HBD 1, PSA 71.37, QED 0.57
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(C(=O)O)cc3)nc12
InChIKey: UKWIDUMSXQQLKC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibition against human full length PARP protein
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 281.27, ALogP 2.03, HBA 3, HBD 3, PSA 109.07, QED 0.68
Compound (SMILES): COc1cccc(-c2nc3c(C(N)=O)cccc3[nH]2)c1
InChIKey: NVVWVYYHTKCIAE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibition against human full length PARP protein
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 267.29, ALogP 2.34, HBA 3, HBD 2, PSA 81, QED 0.76
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1cccc(Oc2ccccc2)c1
InChIKey: BYDZMKUUIQPQOJ-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 651.76, ALogP 5.27, HBA 7, HBD 4, PSA 143.06, QED 0.12
Compound (SMILES): CC(C)CC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCN1CCOCC1
InChIKey: LKEAIRWHRIHIEF-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 626.8, ALogP 3.48, HBA 6, HBD 3, PSA 116.84, QED 0.17
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1cccc(Oc2cccc(C(F)(F)F)c2)c1
InChIKey: DSEJDNPJKDDYTK-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 657.69, ALogP 5.45, HBA 7, HBD 4, PSA 143.06, QED 0.16
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1ccc(OCc2ccccc2)cc1
InChIKey: BFOUDLDYLQQVEB-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 603.72, ALogP 4.22, HBA 7, HBD 4, PSA 143.06, QED 0.18
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2cc(F)ccc2C2=NCCN21
InChIKey: UKQMDTQDQAAJCB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat brain
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 302.74, ALogP 2.75, HBA 3, HBD 1, PSA 35.83, QED 0.88
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: JDLMXPNPWCVMFN-PZIWFPJOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Concentration required for 50% inhibition of [3H]DAGO binding to mu opioid receptor in crude rat brain homogenates
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 655.75, ALogP -1.9, HBA 9, HBD 9, PSA 255.07, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(N)=O
InChIKey: PBFDCKPPQLIMKT-KMAVCZJNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Concentration required for 50% inhibition of [3H]DAGO binding to mu opioid receptor in crude rat brain homogenates
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 625.73, ALogP -1.26, HBA 8, HBD 8, PSA 234.84, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(N)=O
InChIKey: FCJKHAMMXBSWPD-HJOGWXRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Concentration required for 50% inhibition of [3H]DAGO binding to mu opioid receptor in crude rat brain homogenates
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 611.7, ALogP -1.65, HBA 8, HBD 8, PSA 234.84, QED 0.1
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: REJKQYPODASCGT-KRCBVYEFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Concentration required for 50% inhibition of [3H]DAGO binding to mu opioid receptor in crude rat brain homogenates
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 719.87, ALogP -0.33, HBA 9, HBD 8, PSA 234.84, QED 0.08
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCCCO
InChIKey: OWMWWYSNZALAER-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 463.58, ALogP 2.07, HBA 6, HBD 4, PSA 133.83, QED 0.23
Compound (SMILES): CCn1ncc(C2CCCNC2)n1
InChIKey: QXJUEWHLTZHJAR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity for muscarinic M1 receptor by displacing [3H]pirenzepine binding on rat brain homogenate.
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 180.25, ALogP 0.76, HBA 4, HBD 1, PSA 42.74, QED 0.73
Compound (SMILES): OC1(c2ccc3c(c2)OCCO3)c2ccccc2C2=NCCN21
InChIKey: MGJPPQVRSBEOEX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from Dopamine Transporter of guinea pig striatal membrane
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 308.34, ALogP 1.73, HBA 5, HBD 1, PSA 54.29, QED 0.87
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: APFPHAVFJHEWIE-MDWBWEIESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity against mouse melanocortin-1 receptor
Measurement: EC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 1331.55
Compound (SMILES): Cc1cc(-c2c(F)cc3c4nn(C)c(=O)c-4cn(C4CC4)c3c2F)cc(C)n1
InChIKey: IERVWCOCTADCRG-UHFFFAOYSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Inhibition of calf thymus DNA/ethidium bromide complex formation.
Measurement: EC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 380.4, ALogP 4.13, HBA 5, HBD 0, PSA 52.71, QED 0.53
Compound (SMILES): Ic1nc(NCc2ccccc2)c2ncn(C3CCCCC3)c2n1
InChIKey: PMLGWQLPNQHQLP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 433.3, ALogP 4.55, HBA 5, HBD 1, PSA 55.63, QED 0.48
Compound (SMILES): O=C1c2c(O)cccc2C(C(=O)CCCc2ccccc2)c2cccc(O)c21
InChIKey: UWZNSGPUHCLRMJ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibitory activity against 5-lipoxygenase (inhibition of 5-HETE and LTB4 biosynthesis) in bovine polymorphonuclear leukocytes (PMNL).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 372.42, ALogP 4.37, HBA 4, HBD 2, PSA 74.6, QED 0.7
Compound (SMILES): C=CCNc1nc(N2CCC(NCC3c4ccccc4C=Cc4ccccc43)CC2)nc2c1ncn2CC=C
InChIKey: CNUVULLMVSUUHC-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02485
Assay: Inhibition of [3H]D-888 binding to L-type [Ca2+] channel of membranes from rat skeletal muscle
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 517.68, ALogP 5.48, HBA 7, HBD 2, PSA 70.9, QED 0.29
Compound (SMILES): CC(C)n1cnc2c(Nc3ccc(Br)cc3)nc(N3CCCC3CO)nc21
InChIKey: YPERIVBOBZLCDS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 431.34, ALogP 3.87, HBA 7, HBD 2, PSA 79.1, QED 0.64
Compound (SMILES): COc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1OC
InChIKey: FAJQQNNFUXNRRC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibition against human full length PARP protein
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 297.31, ALogP 2.35, HBA 4, HBD 2, PSA 90.23, QED 0.77
Compound (SMILES): C=CCNc1nc(N2CCC(NCC3c4ccccc4CCc4ccccc43)CC2)nc2c1ccn2CC=C
InChIKey: CJLPRNJUYPOWJT-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02485
Assay: Inhibition of [3H]D-888 binding to L-type [Ca2+] channel of membranes from rat skeletal muscle
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 518.71, ALogP 5.7, HBA 6, HBD 2, PSA 58.01, QED 0.28
Compound (SMILES): C=CCNc1nc(N2CCC(NCC3c4ccccc4NC(=O)c4ccccc43)CC2)nc2c1ncn2CC=C
InChIKey: RHOHOPIORUHPME-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02485
Assay: Inhibition of [3H]D-888 binding to L-type [Ca2+] channel of membranes from rat skeletal muscle
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 534.67, ALogP 4.57, HBA 8, HBD 3, PSA 100, QED 0.27
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCCC1
InChIKey: XRVFWDDJBBPNJM-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 488.63, ALogP 2.39, HBA 6, HBD 3, PSA 116.84, QED 0.27
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCc1ccc2ccccc2n1
InChIKey: ABCDOWZVJWRRMY-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 580.69, ALogP 4.49, HBA 6, HBD 3, PSA 126.49, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]2CSSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)N2)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: MZVCZLOYKOOJAY-NBENRSCBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Tested for the competitive binding versus [125I]- ET-1 determined in porcine cardiac ventricular membrane for Endothelin A receptor
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 2491.95
Compound (SMILES): CCN(CC)CCOc1ccc(-c2cnc(N3Cc4c(nc5ccccc5c4O)C3c3ccc4c(c3)CCO4)nc2)cc1
InChIKey: HVWJVGHTKLDAGJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Phosphodiesterase 5 activity of human corpus cavernosum
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 573.7, ALogP 6.16, HBA 8, HBD 1, PSA 83.84, QED 0.22
Compound (SMILES): Oc1c2c(nc3ccccc13)C(c1ccc3c(c1)CCO3)N(c1ncc(-c3ccc(OCCN4CCOCC4)cc3)cn1)C2
InChIKey: FLQFFIKNQRJCOA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Phosphodiesterase 5 activity of human corpus cavernosum
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 587.68, ALogP 5.15, HBA 9, HBD 1, PSA 93.07, QED 0.28
Compound (SMILES): C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: CBMYJHIOYJEBSB-KHOSGYARSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 292.46, ALogP 3.75, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): OC1(c2cccc(Cl)c2)c2ccccc2C2=NCCCN21
InChIKey: ZTSMFSRRQVVDJN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat brain
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 298.77, ALogP 3, HBA 3, HBD 1, PSA 35.83, QED 0.88
Compound (SMILES): OC1(c2ccc(F)cc2)c2cc(Cl)ccc2C2=NCCN21
InChIKey: XCKJVWBJOUYYJI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat brain
Measurement: IC50 = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 302.74, ALogP 2.75, HBA 3, HBD 1, PSA 35.83, QED 0.88
Compound (SMILES): Cn1cnc2c(N)nc(NCCO)nc21
InChIKey: LSMRTSSPLSCBAV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against purified cdc2 p34/Cyclin B obtained from M phase oocytes of the starfish Marthasterias glacialis.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 208.22, ALogP -0.65, HBA 7, HBD 3, PSA 101.88, QED 0.62
Compound (SMILES): Cc1cc(-c2c(F)cc3c4nn(CC(=O)O)c(=O)c-4cn(C4CC4)c3c2F)cc(C)n1
InChIKey: MUVLRUWDSNDSAF-UHFFFAOYSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Inhibition of calf thymus DNA/ethidium bromide complex formation.
Measurement: EC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 424.41, ALogP 3.68, HBA 6, HBD 1, PSA 90.01, QED 0.54
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(I)nc21
InChIKey: MKMXWDSWLHBSGA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.23, ALogP 3.62, HBA 5, HBD 1, PSA 55.63, QED 0.54
Compound (SMILES): CC(C)n1cnc2c(Nc3ccc(Br)cc3)nc(I)nc21
InChIKey: CVOOYRRWLWIAHL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 458.1, ALogP 4.52, HBA 5, HBD 1, PSA 55.63, QED 0.46
Compound (SMILES): O=C1c2c(O)cccc2C(C(=O)CCc2ccc(OCc3ccccc3)cc2)c2cccc(O)c21
InChIKey: DQYRWCQTZASFMX-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibitory activity against 5-lipoxygenase (inhibition of 5-HETE and LTB4 biosynthesis) in bovine polymorphonuclear leukocytes (PMNL).
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 464.52, ALogP 5.56, HBA 5, HBD 2, PSA 83.83, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: SXPXRYJWQNFJFB-FWEHEUNISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Concentration required for 50% inhibition of [3H]DAGO binding to mu opioid receptor in crude rat brain homogenates
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 710.84, ALogP -2.22, HBA 9, HBD 10, PSA 299.24, QED 0.04
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1cccc(Oc2ccc(Cl)c(Cl)c2)c1
InChIKey: PBXPKBVKBJPJNW-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 658.58, ALogP 5.74, HBA 7, HBD 4, PSA 143.06, QED 0.15
Compound (SMILES): CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@@H](O)CCCCC(=O)CCCCC[C@@H]2CC(CC(C)=O)C(=O)O2)O1
InChIKey: LAURKABBYLWMNU-KOGXOAHDSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibitory activity against NADH oxidase in beef heart mitochondrial complex I.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 594.87, ALogP 7.56, HBA 7, HBD 2, PSA 110.13, QED 0.08
Compound (SMILES): CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@@H](O)CCCCC(CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)NCCc2ccc(OC)c(OCc3ccccc3)c2)O1
InChIKey: CGWXNUOTWPFOAC-AOZCBDOCSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibitory activity against NADH oxidase in beef heart mitochondrial complex I.
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 836.21, ALogP 10.49, HBA 9, HBD 4, PSA 126.71, QED 0.04
Compound (SMILES): CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@@H](O)CCCCC(=O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1
InChIKey: WVAPCAKZINGVII-USADZZRWSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibitory activity against NADH oxidase in beef heart mitochondrial complex I.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 594.87, ALogP 7.27, HBA 7, HBD 3, PSA 113.29, QED 0.07
Compound (SMILES): CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@@H](O)CCCC[C@@H](O)CCCCC[C@@H](O)CC2C[C@H](C)OC2=O)O1
InChIKey: QPURQORLPPQMQJ-ITAHKGTFSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibitory activity against NADH oxidase in beef heart mitochondrial complex I.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 598.91, ALogP 7.14, HBA 7, HBD 4, PSA 116.45, QED 0.06
Compound (SMILES): Cn1cnc2c(NCc3ccccc3)nc(N)nc21
InChIKey: RQMNYCGUWWTAIT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against purified cdc2 p34/Cyclin B obtained from M phase oocytes of the starfish Marthasterias glacialis.
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.3, ALogP 1.56, HBA 6, HBD 2, PSA 81.65, QED 0.74
Compound (SMILES): CC(=O)c1cc2cc(-c3ccc(Nc4nccc(-c5ccc(S(=O)(=O)N6CCNCC6)cc5)n4)cc3)ccc2o1
InChIKey: SOCHNXMPMJUKLA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 553.64, ALogP 5.1, HBA 8, HBD 2, PSA 117.43, QED 0.27
Compound (SMILES): COC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21
InChIKey: PVMKKNHPRSIOAT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 from Dopamine Transporter of rat striatal membrane
Measurement: IC50 = 1009 nM (pChEMBL 6)
Descriptors: MW 298.77, ALogP 3.26, HBA 3, HBD 0, PSA 24.83, QED 0.85
Compound (SMILES): OC1(c2ccncc2)c2ccccc2C2=NCCN21
InChIKey: SCDYSXUCSHCYDC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 251.29, ALogP 1.35, HBA 4, HBD 1, PSA 48.72, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: PWQULDNYCUBOFO-CQJMVLFOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Concentration required for 50% inhibition of [3H]DAGO binding to mu opioid receptor in crude rat brain homogenates
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 683.76, ALogP -1.41, HBA 9, HBD 9, PSA 272.14, QED 0.08
Compound (SMILES): CN(C)Cc1ccc(C2(O)c3ccccc3C3=NCCN32)cc1
InChIKey: DGZRWRJCFZDZKJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 307.4, ALogP 2.02, HBA 4, HBD 1, PSA 39.07, QED 0.94
Compound (SMILES): COC(=O)c1ccc(C2(O)c3ccccc3C3=NCCN32)cc1
InChIKey: WKJZOJADNKIDDQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 308.34, ALogP 1.74, HBA 5, HBD 1, PSA 62.13, QED 0.86
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: AZAUGUXJCGJKDX-QORCZRPOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Concentration required for 50% inhibition of [3H]DAGO binding to mu opioid receptor in crude rat brain homogenates
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 700.82, ALogP -2.3, HBA 10, HBD 9, PSA 277.93, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: SISGXCNVRLJWSL-SLIJCMSHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Concentration required for 50% inhibition of [3H]DAGO binding to mu opioid receptor in crude rat brain homogenates
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 685.85, ALogP -0.52, HBA 9, HBD 8, PSA 234.84, QED 0.09
Compound (SMILES): CCOC(=O)CCCC=C(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1
InChIKey: JPJAAFZPKLIBBL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse Transcriptase with rCdG as the template primer
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 628.31, ALogP 5.97, HBA 8, HBD 0, PSA 97.36, QED 0.17
Compound (SMILES): CC1(C)CN=C2c3ccccc3C(O)(c3ccc(Cl)cc3)N2C1
InChIKey: ASZXQHNFBSDBMN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat brain
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 326.83, ALogP 3.64, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): O=C(Nc1ccccn1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: OSMCTDZWSBGSAO-UHFFFAOYSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 > 46000 nM (pChEMBL 4.336999893188477)
Descriptors: MW 433.94, ALogP 4.17, HBA 4, HBD 1, PSA 61.36, QED 0.66
Compound (SMILES): O=C(Nc1ccncc1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: VEXCGIFLHBOFMT-UHFFFAOYSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 433.94, ALogP 4.17, HBA 4, HBD 1, PSA 61.36, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: GJSBRTQITFJQLE-QORCZRPOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Concentration required for 50% inhibition of [3H]DAGO binding to mu opioid receptor in crude rat brain homogenates
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 669.74, ALogP -1.8, HBA 9, HBD 9, PSA 272.14, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: UWMVZZIXGMPGKJ-LJWNLINESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Concentration required for 50% inhibition of [3H]DAGO binding to mu opioid receptor in crude rat brain homogenates
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 682.82, ALogP -1.15, HBA 9, HBD 9, PSA 260.86, QED 0.07
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1OC(F)(F)F)Oc1ccc(F)cc1-3
InChIKey: VEXLGUFYKSQHGY-FMCGGJTJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in CV-1 cells
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 467.46, ALogP 7.89, HBA 3, HBD 1, PSA 30.49, QED 0.39
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccc(F)cc1)Oc1c(F)cccc1-3
InChIKey: DMQJLSXVZBXUEJ-XKZIYDEJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in CV-1 cells
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 401.46, ALogP 7.13, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): NC(=O)Nc1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc1
InChIKey: RQVWZQXRUZATFL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 453.53, ALogP 1.97, HBA 7, HBD 4, PSA 142.34, QED 0.45
Compound (SMILES): OC1CN=C2c3ccccc3C(O)(c3ccc(Cl)cc3)N2C1
InChIKey: NBNAJQIHKIWRPS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 314.77, ALogP 1.97, HBA 4, HBD 2, PSA 56.06, QED 0.85
Compound (SMILES): COC(=O)c1cc(C(=CCCCC(=O)N(C)C)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
InChIKey: DCPABQTVNSXMLY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse Transcriptase with rCdG as the template primer
Measurement: IC50 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 538.42, ALogP 5.27, HBA 7, HBD 0, PSA 91.37, QED 0.3
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=N[C@@H]3CCCC[C@H]3N21
InChIKey: KLRMDPMJYLBCKY-KUBVQFIISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 338.84, ALogP 3.92, HBA 3, HBD 1, PSA 35.83, QED 0.86
Compound (SMILES): OC1(c2ccc(OCc3ccccc3)cc2)c2ccccc2C2=NCCCN21
InChIKey: FKXRLYJEPQKQRH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 from Dopamine Transporter of rat striatal membrane
Measurement: IC50 = 99.8 nM (pChEMBL 7)
Descriptors: MW 370.45, ALogP 3.92, HBA 4, HBD 1, PSA 45.06, QED 0.76
Compound (SMILES): Cc1cccc(C[C@H](Nc2ccc3c(c2)C(=O)OC3)C(=O)N[C@H](C#N)COCc2cccc(-n3cnnn3)c2)c1
InChIKey: DREOLTOZTXSMOU-SQHAQQRYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B (catB)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 537.58, ALogP 2.89, HBA 10, HBD 2, PSA 144.05, QED 0.28
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1)Oc1ccc(F)cc1-3
InChIKey: QCRMHUMUIWUQMT-QRVIBDJDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in CV-1 cells
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 383.47, ALogP 6.99, HBA 2, HBD 1, PSA 21.26, QED 0.49
Compound (SMILES): O=S(=O)(c1ccc(-c2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)cc1)N1CCNCC1
InChIKey: SGLSPDMWKHUQNK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 463.49, ALogP 3.5, HBA 6, HBD 2, PSA 87.22, QED 0.6
Compound (SMILES): CCCCc1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc1
InChIKey: GYZGBEHUFHFNKK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 451.6, ALogP 3.82, HBA 6, HBD 2, PSA 87.22, QED 0.54
Compound (SMILES): CC1(C)CN2C(=N1)c1ccccc1C2(O)c1ccc(Cl)cc1
InChIKey: XEUNLTQABDZKBW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat brain
Measurement: IC50 = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 312.8, ALogP 3.39, HBA 3, HBD 1, PSA 35.83, QED 0.88
Compound (SMILES): CCCN(CCC)C1Cc2ccccc2C(c2ccccc2)C1
InChIKey: IUZSSWYFWLRALF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for affinity towards sigma-3 receptor
Measurement: IC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 307.48, ALogP 5.26, HBA 1, HBD 0, PSA 3.24, QED 0.7