lovingscience/chembl-v37-raw-activities huggingface dataset:
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](Cc1ccc(O)cc1)C(N)=O
InChIKey: YTXTURCPEBVSDI-ORYMTKCHSA-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 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 717.82, ALogP -0.33, HBA 9, HBD 9, PSA 255.07, QED 0.08
Compound (SMILES): CCCCN1CCC(COC(=O)c2cccc3c2OCO3)CC1
InChIKey: DKCWXYBZQVYSFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Inhibition of 5-HT-evoked 5-HT4 receptor-mediated contractions in the guinea pig distal colon longitudinal muscle myenteric plexus (LMMP)
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 319.4, ALogP 3.08, HBA 5, HBD 0, PSA 48, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C
InChIKey: GTMPOMUKVBZKDU-HPKZVXGTSA-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 2554.54
Compound (SMILES): CC(C)(C)c1cc(CC(=O)C2c3cccc(O)c3C(=O)c3c(O)cccc32)cc(C(C)(C)C)c1O
InChIKey: YYRWFTLKOLBAPB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 472.58, ALogP 5.89, HBA 5, HBD 3, PSA 94.83, QED 0.44
Compound (SMILES): COc1cc(CNc2nc(I)nc3c2ncn3C(C)C)cc(OC)c1
InChIKey: BEGKZHAVAOSOJB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 453.28, ALogP 3.64, HBA 7, HBD 1, PSA 74.09, QED 0.45
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](CCCN=C(N)N)C(N)=O
InChIKey: PRBFFNTZORGLNT-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 728.88, ALogP -2.52, HBA 10, HBD 10, PSA 299.24, QED 0.03
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](CCCCN)C(N)=O
InChIKey: FZXULKXMRWXGNZ-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 700.86, ALogP -1.44, HBA 10, HBD 9, PSA 260.86, QED 0.06
Compound (SMILES): CC(/C=C/c1ccoc1-c1cc(C(C)C)cc(C(C)C)c1OCCCF)=C\C(=O)O
InChIKey: DYOYTHHXUKCMEU-OZOLYBCPSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05343
Assay: Binding affinity for Retinoic acid receptor RXR-alpha was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 414.52, ALogP 6.98, HBA 3, HBD 1, PSA 59.67, QED 0.26
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1cccc(F)c1)Oc1c(F)cccc1-3
InChIKey: AEIHSRWGAGVPGH-XKZIYDEJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in CV-1 cells
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 401.46, ALogP 7.13, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): CC(O)CNc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: JEJQCXCBSIHCGU-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 340.43, ALogP 2.81, HBA 7, HBD 3, PSA 87.89, QED 0.61
Compound (SMILES): Cn1ncc(C2=CCCNC2)n1
InChIKey: OFARYLOPCBTRKQ-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 164.21, ALogP 0.19, HBA 4, HBD 1, PSA 42.74, QED 0.64
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCCCN21
InChIKey: HIQMOURJGWXAGS-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 312.8, ALogP 3.39, HBA 3, HBD 1, PSA 35.83, QED 0.88
Compound (SMILES): C=CCNc1nc(N2CCC(NCC3c4ccccc4CCc4ccccc43)CC2)c2ncn(CC=C)c2n1
InChIKey: YBRLQPRKABFVPR-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 519.7, ALogP 5.1, HBA 7, HBD 2, PSA 70.9, QED 0.3
Compound (SMILES): Cc1cc(-c2c(F)cc3c4n[nH]c(=O)c-4cn(C4CC4)c3c2F)cc(C)n1
InChIKey: PZNPMROXAKTVCM-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 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 366.37, ALogP 4.12, HBA 4, HBD 1, PSA 63.57, QED 0.58
Compound (SMILES): O=C(O)c1cc(Br)c(Cl)cc1/N=C/c1nc(-c2ccc(Cl)cc2)oc1O
InChIKey: KCWCZJMIWLELJW-QPSGOUHRSA-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 456.08, ALogP 5.57, HBA 5, HBD 2, PSA 95.92, QED 0.5
Compound (SMILES): Cc1ccc(C2(O)c3ccccc3C3=NCCN32)cc1
InChIKey: OZANMDDPBVRVJW-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 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 264.33, ALogP 2.26, HBA 3, HBD 1, PSA 35.83, QED 0.86
Compound (SMILES): C=CCNc1nc(N2CCC(NCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2c1ncn2CC=C
InChIKey: ATAAXLOHXYSKEX-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 529.64, ALogP 5.28, HBA 7, HBD 2, PSA 70.9, QED 0.26
Compound (SMILES): OC1(c2ccc3ccccc3c2)c2ccc3ccccc3c2C2=NCCN21
InChIKey: AYESQVUVFADUMC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Ability to displace [3H]WIN-35428 from dopamine transporter on guinea pig striatal membrane.
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 350.42, ALogP 4.26, HBA 3, HBD 1, PSA 35.83, QED 0.56
Compound (SMILES): Cc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(=O)Cc2ccncc2)CC1
InChIKey: KJDFLBHKZQUEFX-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Compound was tested for the inhibition of Geranylgeranyl transferase type I
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 443.98, ALogP 5.2, HBA 3, HBD 0, PSA 46.09, QED 0.55
Compound (SMILES): Clc1ccc(Cc2ccccc2C2=NCCN2)cc1
InChIKey: ZSPVUYYLXLNTCK-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 270.76, ALogP 3.28, HBA 2, HBD 1, PSA 24.39, QED 0.91
Compound (SMILES): O=C(Nc1cccnc1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: UYAWMLCIDQNGSJ-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): Clc1ccc(C2c3ccccc3C3=NCCN32)cc1
InChIKey: ZRGPKZSODCXXDH-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 = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 268.75, ALogP 3.51, HBA 2, HBD 0, PSA 15.6, QED 0.77
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccc3ccccc3c2C2=NCCCN21
InChIKey: ADCPRYKGPAHETD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Ability to displace [3H]WIN-35428 from dopamine transporter on guinea pig striatal membrane.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 348.83, ALogP 4.15, HBA 3, HBD 1, PSA 35.83, QED 0.72
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccc3ccccc3c2C2=NCCN21
InChIKey: GYTGCOARTYXPAX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Ability to displace [3H]WIN-35428 from dopamine transporter on guinea pig striatal membrane.
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 334.81, ALogP 3.76, HBA 3, HBD 1, PSA 35.83, QED 0.74
Compound (SMILES): CC(C)=CCNc1nc(NCCO)nc2c1ncn2C
InChIKey: JABAKGBVYOEODD-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 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 276.34, ALogP 1.15, HBA 7, HBD 3, PSA 87.89, QED 0.69
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCCN21
InChIKey: ZGLAJTSGABGHND-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 298.77, ALogP 3, HBA 3, HBD 1, PSA 35.83, QED 0.88
Compound (SMILES): O=C1c2c(O)cccc2C(C(=O)Cc2ccccc2)c2cccc(O)c21
InChIKey: CXRDPZDDCVOZHO-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 344.37, ALogP 3.59, HBA 4, HBD 2, PSA 74.6, QED 0.76
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(CCCO)nc21
InChIKey: VKZMATBJRZMFDN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 325.42, ALogP 2.94, HBA 6, HBD 2, PSA 75.86, QED 0.7
Compound (SMILES): Clc1ccc(Sc2ccccc2C2=NCCN2)cc1
InChIKey: WSMWDFPVAQHKGD-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 288.8, ALogP 3.84, HBA 3, HBD 1, PSA 24.39, QED 0.93
Compound (SMILES): CCCNc1nc(N2CCC(NCC3c4ccccc4CCc4ccccc43)CC2)nc2c1ncn2CCC
InChIKey: CHSZHUYBQYNXNZ-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 = 560 nM (pChEMBL 6.25)
Descriptors: MW 523.73, ALogP 5.55, HBA 7, HBD 2, PSA 70.9, QED 0.3
Compound (SMILES): CC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCCN21
InChIKey: YJFUNBFSTGZINW-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 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 296.8, ALogP 4.07, HBA 2, HBD 0, PSA 15.6, QED 0.77
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2cccc(F)c2C2=NCCN21
InChIKey: AAADQEFQWNJHOZ-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 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 302.74, ALogP 2.75, HBA 3, HBD 1, PSA 35.83, QED 0.88
Compound (SMILES): O=C1c2c(O)cccc2C(C(=O)Cc2ccc([N+](=O)[O-])cc2)c2cccc(O)c21
InChIKey: FTMIEKKGADRIGC-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 389.36, ALogP 3.49, HBA 6, HBD 2, PSA 117.74, QED 0.52
Compound (SMILES): CC1(C)COC(c2ccccc2C(=O)c2ccc(Cl)cc2)=N1
InChIKey: VBNAWUZKRBGGIK-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 = 560 nM (pChEMBL 6.25)
Descriptors: MW 313.78, ALogP 4.13, HBA 3, HBD 0, PSA 38.66, QED 0.8
Compound (SMILES): O=C1c2c(O)cccc2C(C(=O)Cc2ccc(OCc3ccccc3)cc2)c2cccc(O)c21
InChIKey: YIVXRIKQEZBYQB-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 450.49, ALogP 5.16, HBA 5, HBD 2, PSA 83.83, QED 0.42
Compound (SMILES): CCCCN1CCC(COC(=O)c2cccc3c2OCCO3)CC1
InChIKey: YGXXLNHVBNARBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Inhibition of 5-HT-evoked 5-HT4 receptor-mediated contractions in the guinea pig distal colon longitudinal muscle myenteric plexus (LMMP)
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 333.43, ALogP 3.13, HBA 5, HBD 0, PSA 48, QED 0.75
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=N[C@@H]3CCCC[C@@H]3N21
InChIKey: KLRMDPMJYLBCKY-ZOVQDZKKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Ability to displace [3H]WIN-35428 from dopamine transporter on guinea pig striatal membrane.
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 338.84, ALogP 3.92, HBA 3, HBD 1, PSA 35.83, QED 0.86
Compound (SMILES): C=CCNc1nc(N2CCC(NCC3c4ccccc4CCc4ccccc43)CC2)nc2c1ncn2CCC
InChIKey: LREBGYONROVNSL-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 521.71, ALogP 5.32, HBA 7, HBD 2, PSA 70.9, QED 0.29
Compound (SMILES): C=CCNc1nc(N2CCC(NCC3c4ccccc4CCc4cc(OC)ccc43)CC2)c2ncn(CC=C)c2n1
InChIKey: OZPHYDNRAUDIRI-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 549.72, ALogP 5.11, HBA 8, HBD 2, PSA 80.13, QED 0.27
Compound (SMILES): COC(=O)c1cc(C(=CCCCC(OC)OC)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
InChIKey: WLDUZTBFHDUFGF-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 541.42, ALogP 5.8, HBA 8, HBD 0, PSA 89.52, QED 0.19
Compound (SMILES): CCCCCCCCn1nnc(C2=CCCN(C)C2)n1
InChIKey: IPUMKQHZUVEICQ-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 277.42, ALogP 2.75, HBA 5, HBD 0, PSA 46.84, QED 0.69
Compound (SMILES): CCCCCCCn1nnc(C2=CCCN(C)C2)n1
InChIKey: RBBQTGOIQULXHG-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 263.39, ALogP 2.36, HBA 5, HBD 0, PSA 46.84, QED 0.71
Compound (SMILES): COc1ccc(CCC(=O)C2c3cccc(O)c3C(=O)c3c(O)cccc32)cc1
InChIKey: PYOGUADZQXFNGK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 388.42, ALogP 3.98, HBA 5, HBD 2, PSA 83.83, QED 0.69
Compound (SMILES): C=CCNc1nc(N2CCC(NCC3c4ccccc4N(C)S(=O)(=O)c4cc(Cl)ccc43)CC2)c2ncn(CC=C)c2n1
InChIKey: VDEZFHFFESVMPI-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 619.2, ALogP 4.79, HBA 9, HBD 2, PSA 108.28, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H]2CSSC[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)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: QRLGFIZARXASGQ-RLODRQSLSA-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 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 2490.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H]2CSSC[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)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: IWBJVHLORHQTIZ-XHAWGJKBSA-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 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 2491.95
Compound (SMILES): CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@@H](O)CCCC/C(CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)=N\O)O1
InChIKey: RVHBWGMZWZGSLH-LRHPIQEOSA-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 609.89, ALogP 7.53, HBA 8, HBD 4, PSA 128.81, QED 0.03
Compound (SMILES): CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@@H](O)CCCC[C@@H](O)CCCCC[C@@H]2CC(CC(C)=O)C(=O)O2)O1
InChIKey: DGQPZGGOYKKJLX-LJFNOIKGSA-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 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 596.89, ALogP 7.35, HBA 7, HBD 3, PSA 113.29, QED 0.07
Compound (SMILES): C=CCNc1nc(N2CCC(NCC3c4ccccc4C=Cc4ccccc43)CC2)c2ncn(CC=C)c2n1
InChIKey: JCAKDNSNLHUZPW-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 517.68, ALogP 5.48, HBA 7, HBD 2, PSA 70.9, QED 0.29
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc(Cl)c(Cl)c2)no1
InChIKey: OBKJDPLCBADFLQ-ZEQRLZLVSA-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 649.42, ALogP 3.56, HBA 8, HBD 5, PSA 184.11, QED 0.13
Compound (SMILES): O=C(Cc1cccnc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: IBAHDARYZDKLAE-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Compound was tested for the inhibition of Geranylgeranyl transferase type I
Measurement: IC50 > 46000 nM (pChEMBL 4.336999893188477)
Descriptors: MW 429.95, ALogP 4.9, HBA 3, HBD 0, PSA 46.09, QED 0.58
Compound (SMILES): CCCCCCSc1nc(-c2ccc(C)cc2)nn1C(=O)N(C)c1ccccc1
InChIKey: YYCOPUATVSTVRR-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of hormone sensitive lipase (HSL).
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 408.57, ALogP 6.03, HBA 5, HBD 0, PSA 51.02, QED 0.34
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: XOOLYFKEZMFYKD-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 468.55, ALogP 2.5, HBA 6, HBD 3, PSA 126.49, QED 0.41
Compound (SMILES): CSc1nc(-c2ccc(C)cc2)nn1C(=O)N(C)c1ccccc1
InChIKey: AAXQEELWFXEVAH-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of hormone sensitive lipase (HSL).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 338.44, ALogP 4.08, HBA 5, HBD 0, PSA 51.02, QED 0.68
Compound (SMILES): CSc1nc(-c2ccc(OC(F)(F)F)cc2)nn1C(=O)N(C)C
InChIKey: FBOHEFQKBNWFPO-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of hormone sensitive lipase (HSL).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 346.33, ALogP 3.1, HBA 6, HBD 0, PSA 60.25, QED 0.8
Compound (SMILES): CC(C)n1nnc(C2=CCCN(C)C2)n1
InChIKey: HTWHYXDKMLYDLO-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 207.28, ALogP 0.97, HBA 5, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): CCCn1nnc(C2=CCCN(C)C2)n1
InChIKey: ZUOJITGNHKHJJI-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 207.28, ALogP 0.8, HBA 5, HBD 0, PSA 46.84, QED 0.74
Compound (SMILES): CN1CCC=C(c2nnn(C)n2)C1
InChIKey: KDQWNBTXQJNVOX-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 179.23, ALogP -0.07, HBA 5, HBD 0, PSA 46.84, QED 0.61
Compound (SMILES): O=C1c2c(O)cccc2C(C(=O)CCc2ccc(O)cc2)c2cccc(O)c21
InChIKey: BXBHHHFQVYLVCG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 374.39, ALogP 3.68, HBA 5, HBD 3, PSA 94.83, QED 0.65
Compound (SMILES): C=CCNc1nc(N2CCC(NCC3c4ccccc4COc4ccccc43)CC2)c2ncn(CC=C)c2n1
InChIKey: GIUOZHICALWYAR-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 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 521.67, ALogP 4.89, HBA 8, HBD 2, PSA 80.13, QED 0.3
Compound (SMILES): OC1(c2ccccc2)c2ccccc2C2=NCCN21
InChIKey: AYCFVKGYERYDRT-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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 250.3, ALogP 1.96, HBA 3, HBD 1, PSA 35.83, QED 0.84
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1ccccc1C1=NCCN1
InChIKey: UXAOKZIATKFSSX-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 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 320.8, ALogP 2.52, HBA 4, HBD 1, PSA 58.53, QED 0.95
Compound (SMILES): C=CCNc1nc(N2CCC(NC3c4ccccc4CCc4ccccc43)CC2)c2ncn(CC=C)c2n1
InChIKey: GWVANDPVTDIHNY-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 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 505.67, ALogP 5.06, HBA 7, HBD 2, PSA 70.9, QED 0.33
Compound (SMILES): CSc1nc(-c2ccc(-c3ccccc3)cc2)nn1C(=O)N(C)C
InChIKey: YKUXAAJJGAYTRC-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of hormone sensitive lipase (HSL).
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 338.44, ALogP 3.86, HBA 5, HBD 0, PSA 51.02, QED 0.68
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1ccc(OC)cc1
InChIKey: VPRUMEOQBRFKRM-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 527.62, ALogP 2.65, HBA 7, HBD 4, PSA 143.06, QED 0.28
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1ccccc1
InChIKey: CZZWUFZBGQIPTE-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 497.59, ALogP 2.64, HBA 6, HBD 4, PSA 133.83, QED 0.31
Compound (SMILES): C=CCn1ncc(C2=CCCN(C)C2)n1
InChIKey: YSUUSHRTJKGUEZ-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 204.28, ALogP 1.18, HBA 4, HBD 0, PSA 33.95, QED 0.69
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC1CCCO1
InChIKey: CZPUWGZBBOMJKE-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 461.56, ALogP 2.09, HBA 6, HBD 3, PSA 122.83, QED 0.41
Compound (SMILES): Cc1ccc(-c2nc(SCC(F)(F)F)n(C(=O)N(C)C)n2)cc1
InChIKey: MYAOJPWDGLEXIZ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of hormone sensitive lipase (HSL).
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 344.36, ALogP 3.44, HBA 5, HBD 0, PSA 51.02, QED 0.8
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccco1
InChIKey: NLQSCVDOWLITDK-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 457.53, ALogP 2.7, HBA 6, HBD 3, PSA 126.74, QED 0.42
Compound (SMILES): O=C(O)c1ccccc1/N=C/c1nc(-c2ccc(Cl)cc2)oc1O
InChIKey: RYZJTWAANYBMDJ-DJKKODMXSA-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 342.74, ALogP 4.15, HBA 5, HBD 2, PSA 95.92, QED 0.69
Compound (SMILES): C#CCn1ncc(C2CCCNC2)n1
InChIKey: FRGSXTHALSHQFX-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 190.25, ALogP 0.38, HBA 4, HBD 1, PSA 42.74, QED 0.69
Compound (SMILES): O=C(O)c1ccccc1/N=C/c1nc(-c2ccccc2)oc1O
InChIKey: AOBQQJAMVLTYKO-VCHYOVAHSA-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 308.29, ALogP 3.5, HBA 5, HBD 2, PSA 95.92, QED 0.72
Compound (SMILES): CCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)C
InChIKey: HELKFUZDNOHCMJ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of hormone sensitive lipase (HSL).
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 310.81, ALogP 3.24, HBA 5, HBD 0, PSA 51.02, QED 0.82
Compound (SMILES): CCCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)C
InChIKey: PSJHEFSSEIFFSU-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of hormone sensitive lipase (HSL).
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 324.84, ALogP 3.63, HBA 5, HBD 0, PSA 51.02, QED 0.81
Compound (SMILES): COc1ccccc1CNc1nc(I)nc2c1ncn2C(C)C
InChIKey: LHAHNUQCGKLDNY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 423.26, ALogP 3.63, HBA 6, HBD 1, PSA 64.86, QED 0.5
Compound (SMILES): COc1ccc(CNc2nc(I)nc3c2ncn3C(C)C)cc1
InChIKey: PLSSLVATCDUZNW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 423.26, ALogP 3.63, HBA 6, HBD 1, PSA 64.86, QED 0.5
Compound (SMILES): OC1(c2ccccc2Cl)c2ccccc2C2=NCCN21
InChIKey: INCRYDPIDJWFEF-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 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 284.75, ALogP 2.61, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): [O-][S+](c1ccc(Cl)cc1)c1ccccc1C1=NCCN1
InChIKey: NILVJUUDIKEUJO-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 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 304.8, ALogP 2.86, HBA 3, HBD 1, PSA 47.45, QED 0.89
Compound (SMILES): CCCn1ncc(C2=CCCN(C)C2)n1
InChIKey: ZYLDIOUZTVCBBN-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 206.29, ALogP 1.41, HBA 4, HBD 0, PSA 33.95, QED 0.75
Compound (SMILES): CCn1ncc(C2=CCCN(C)C2)n1
InChIKey: IGYBMFIPDQRKSL-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 192.27, ALogP 1.02, HBA 4, HBD 0, PSA 33.95, QED 0.7
Compound (SMILES): CN1CCC=C(c2cnn(C)n2)C1
InChIKey: BOOLVSGWJUFBES-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 178.24, ALogP 0.53, HBA 4, HBD 0, PSA 33.95, QED 0.63
Compound (SMILES): CCCCn1ncc(C2=CCCNC2)n1
InChIKey: QGXNENIRGFXSKL-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 = 100 nM (pChEMBL 7)
Descriptors: MW 206.29, ALogP 1.45, HBA 4, HBD 1, PSA 42.74, QED 0.81
Compound (SMILES): CSc1nc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)N(C)C
InChIKey: PUBHZTNJRAPIMN-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of hormone sensitive lipase (HSL).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 330.34, ALogP 3.22, HBA 5, HBD 0, PSA 51.02, QED 0.79
Compound (SMILES): CCCCN1CCC=C(c2nnn(CC)n2)C1
InChIKey: PLFFGIFAQCGKIR-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 235.33, ALogP 1.58, HBA 5, HBD 0, PSA 46.84, QED 0.78
Compound (SMILES): CCOc1nn(-c2cccc(OCc3ccccc3)c2)c(=O)o1
InChIKey: GUZKBNUSIOHJIR-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of hormone sensitive lipase (HSL).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 312.32, ALogP 2.8, HBA 6, HBD 0, PSA 66.49, QED 0.7
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc(C(F)(F)F)cc2)no1
InChIKey: ZZBVBSSABXAMFR-ZEQRLZLVSA-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 648.53, ALogP 3.27, HBA 8, HBD 5, PSA 184.11, QED 0.13
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: YVQGWXFRALVDJS-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 530.63, ALogP 3.34, HBA 6, HBD 3, PSA 126.49, QED 0.29
Compound (SMILES): C=Cn1ncc(C2=CCCN(C)C2)n1
InChIKey: GUEWFPSNCOYHDG-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 190.25, ALogP 1.1, HBA 4, HBD 0, PSA 33.95, QED 0.7
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1cc(OC)cc(OC)c1
InChIKey: ZPKXXXUPXHNDFV-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 527.62, ALogP 3.13, HBA 7, HBD 3, PSA 132.06, QED 0.32
Compound (SMILES): COc1ccc(-c2cnc(N3Cc4c(nc5ccccc5c4O)C3c3ccc4c(c3)OCCO4)nc2)cc1
InChIKey: BPQXSSSOWIGKCE-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 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 504.55, ALogP 5.29, HBA 8, HBD 1, PSA 89.83, QED 0.35
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(Cl)cc3)nc12
InChIKey: BVFZCUNDBLZUDA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 271.71, ALogP 2.98, HBA 2, HBD 2, PSA 71.77, QED 0.75
Compound (SMILES): CCCCCn1nnc(C2=CCCN(C)C2)n1
InChIKey: KXPXMBDYMQHOPI-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 235.33, ALogP 1.58, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): CCCCn1nnc(C2=CCCN(C)C2)n1
InChIKey: QCVKLQQFEXUBOZ-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 221.31, ALogP 1.19, HBA 5, HBD 0, PSA 46.84, QED 0.77
Compound (SMILES): COc1ccc(-c2nc3c(C(N)=O)cccc3n2C(=O)OCc2ccccc2)cc1
InChIKey: MQIIZTVPJZLAOU-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 401.42, ALogP 4, HBA 6, HBD 1, PSA 96.44, QED 0.55
Compound (SMILES): COc1ccc(CC(=O)N[C@@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)N[C@@H](C)c2nc(Cc3ccc(C(F)(F)F)cc3)no2)cc1
InChIKey: LRGAHDOEHQSMEP-BVZFJXPGSA-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 662.56, ALogP 4.31, HBA 8, HBD 4, PSA 173.11, QED 0.15
Compound (SMILES): O=C(O)c1cc(I)ccc1/N=C/c1nc(-c2ccc(Cl)cc2)oc1O
InChIKey: QDUKGCGDZBDHEG-DNTJNYDQSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 468.63, ALogP 4.75, HBA 5, HBD 2, PSA 95.92, QED 0.43
Compound (SMILES): O=C(O)c1cc(F)ccc1/N=C/c1nc(-c2ccc(Cl)cc2)oc1O
InChIKey: ZQJPDGGFDPIMNE-DNTJNYDQSA-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 360.73, ALogP 4.29, HBA 5, HBD 2, PSA 95.92, QED 0.68
Compound (SMILES): OC1(c2cccnc2)c2ccccc2C2=NCCN21
InChIKey: PVJXYAHZPIDKOX-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 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 251.29, ALogP 1.35, HBA 4, HBD 1, PSA 48.72, QED 0.83
Compound (SMILES): O=C(O)c1cc(Br)ccc1/N=C/c1nc(-c2ccc(Cl)cc2)oc1O
InChIKey: RSGPTOHBMUFPIT-DNTJNYDQSA-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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 421.63, ALogP 4.91, HBA 5, HBD 2, PSA 95.92, QED 0.58
Compound (SMILES): O=C(O)c1cc(Br)c(Cl)cc1/N=C/c1nc(-c2ccc(C(F)(F)F)cc2)oc1O
InChIKey: PECHMJMEGDLELB-HCBMXOAHSA-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 489.63, ALogP 5.93, HBA 5, HBD 2, PSA 95.92, QED 0.44
Compound (SMILES): OC(c1ccc(Cl)cc1)c1ccccc1C1=NCCN1
InChIKey: JGCHUAUECDPVDP-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 286.76, ALogP 2.77, HBA 3, HBD 2, PSA 44.62, QED 0.91
Compound (SMILES): Cn1ccnc1-c1ccccc1C(=O)c1ccc(Cl)cc1
InChIKey: LZMIXRHKPSBNFN-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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 296.76, ALogP 3.97, HBA 3, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): COc1cccc(CNc2nc(I)nc3c2ncn3C(C)C)c1
InChIKey: KJHMNHJQLCIIIG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 423.26, ALogP 3.63, HBA 6, HBD 1, PSA 64.86, QED 0.5
Compound (SMILES): Ic1nc(NCc2ccccc2)c2ncn(Cc3ccccc3)c2n1
InChIKey: LXGQFNDEOFWVRM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 441.28, ALogP 4.09, HBA 5, HBD 1, PSA 55.63, QED 0.37
Compound (SMILES): CNC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: FUUFQEWEOLXXBO-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 453.54, ALogP 2.37, HBA 5, HBD 3, PSA 113.6, QED 0.45
Compound (SMILES): C=CCNc1nc(N2CCC(NCC3c4ccccc4N(C)S(=O)(=O)c4cc(Cl)ccc43)CC2)nc2c1ncn2CC=C
InChIKey: GDCLUWIKTDVMDC-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 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 619.2, ALogP 4.79, HBA 9, HBD 2, PSA 108.28, QED 0.26
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(=O)O)C(N)=O
InChIKey: PFDFXTXJRFXYML-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 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 701.8, ALogP -1.71, HBA 10, HBD 9, PSA 272.14, QED 0.07
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC1(C)CC(O)CC(C)(C)C1
InChIKey: RVUJRRBCTAYDMG-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 531.69, ALogP 3.48, HBA 6, HBD 4, PSA 133.83, QED 0.31
Compound (SMILES): N=c1ccc(-c2ccsc2)nn1Cc1cc(O)no1
InChIKey: XETICWBKUKSDFH-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Mus musculus
UniProt: P62812
Assay: Affinity for gamma-aminobutyric-acid A receptor measured by its ability to displace [3H]gabazine antagonist from rat brain preparations.
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 274.31, ALogP 1.83, HBA 7, HBD 2, PSA 87.93, QED 0.76
Compound (SMILES): CSc1nc(-c2ccc3ccccc3c2)nn1C(=O)N(C)C
InChIKey: FCWFKSMUNCZMFT-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of hormone sensitive lipase (HSL).
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 312.4, ALogP 3.35, HBA 5, HBD 0, PSA 51.02, QED 0.68
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: BMJOPMWNNPSOFV-IHGGYBGLSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 646.81, ALogP 1.75, HBA 8, HBD 6, PSA 183.83, QED 0.08
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: DOSWSCJFUAOMGE-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 583.65, ALogP 0.39, HBA 11, HBD 3, PSA 175.42, QED 0.26
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1ccc(Oc2ccccc2)cc1
InChIKey: JFFBDCJEPWDUJE-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 589.69, ALogP 4.43, HBA 7, HBD 4, PSA 143.06, QED 0.19
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1cccc(Oc2ccccc2)c1
InChIKey: WKNXHKNTWIOTFP-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 589.69, ALogP 4.43, HBA 7, HBD 4, PSA 143.06, QED 0.19