lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: SHLDBIUPMYLRAK-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 590.72, ALogP 4.36, HBA 5, HBD 3, PSA 117.26, QED 0.19
Compound (SMILES): CC(C)CC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1ccccc1
InChIKey: OSJGWTONJNKRHY-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 619.76, ALogP 4.5, HBA 5, HBD 4, PSA 124.6, QED 0.15
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)C(c1ccccc1)c1ccccc1)C(=O)C(=O)NCCCN1CCOCC1
InChIKey: YFQOCPUAXDVMOS-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 564.73, ALogP 2.65, HBA 6, HBD 3, PSA 116.84, QED 0.23
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccccc3F)nc12
InChIKey: GBUMYZNGZUOLIR-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 255.25, ALogP 2.47, HBA 2, HBD 2, PSA 71.77, QED 0.74
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)C(c1ccccc1)c1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: BXUSCFDRWLTJIE-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 528.65, ALogP 3.52, HBA 5, HBD 3, PSA 117.26, QED 0.29
Compound (SMILES): COc1cccc2cc(C(=O)O)n(Cc3ccc(Cl)c(Cl)c3)c12
InChIKey: RVKRNOKULLUSKE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 350.2, ALogP 4.7, HBA 3, HBD 1, PSA 51.46, QED 0.74
Compound (SMILES): O=C(O)c1cc(Br)ccc1/N=C/c1nc(-c2cccc(OC(F)(F)F)c2)oc1O
InChIKey: PIPUKQBHJMUDGW-LIMNOBDPSA-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 471.19, ALogP 5.16, HBA 6, HBD 2, PSA 105.15, QED 0.5
Compound (SMILES): O=C(O)c1cc(Cl)ccc1/N=C/c1nc(-c2cccc(OC(F)(F)F)c2)oc1O
InChIKey: DXHOEHWTSQHKKV-LIMNOBDPSA-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 4.699999809265137)
Descriptors: MW 426.73, ALogP 5.05, HBA 6, HBD 2, PSA 105.15, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc(F)cc2)no1
InChIKey: PHSXDWBMLSLWQF-OALUTQOASA-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 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 522.43, ALogP 1.17, HBA 8, HBD 5, PSA 184.11, QED 0.23
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3C(F)(F)F)nc(I)nc21
InChIKey: HGDGXFNZTYCQEC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 461.23, ALogP 4.64, HBA 5, HBD 1, PSA 55.63, QED 0.45
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1CC(OP(=O)(O)O)C2(COP(=O)(O)O)CC12
InChIKey: RCWNDBGIAHMESJ-OECJZSEWSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Evaluated for agonist activity against phospholipase C coupled P2Y purinoceptor 1 (P2Y1) of turkey erythrocytes
Measurement: EC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 421.24, ALogP -0.05, HBA 9, HBD 5, PSA 203.14, QED 0.39
Compound (SMILES): CCOC(=O)Cn1nc2c3cc(F)c(-c4cc(C)nc(C)c4)c(F)c3n(C3CC3)cc-2c1=O
InChIKey: FPUGVFGNVKAPOZ-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 452.46, ALogP 4.16, HBA 7, HBD 0, PSA 79.01, QED 0.43
Compound (SMILES): CCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)CCc1ccccc1
InChIKey: PVHHFHJLFFEQLY-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 403.52, ALogP 1.75, HBA 4, HBD 3, PSA 104.37, QED 0.46
Compound (SMILES): C=CCNc1nc(N2CCC(NC3c4ccccc4CCc4ccccc43)CC2)nc2c1ncn2CC=C
InChIKey: KJGFRBWLVUNCGA-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 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 505.67, ALogP 5.06, HBA 7, HBD 2, PSA 70.9, QED 0.33
Compound (SMILES): CCCC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIKey: DUZDSXCNJMHMMB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity for angiotensin II AT1 receptor in rabbit aorta
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 490.63, ALogP 4.93, HBA 6, HBD 1, PSA 93.95, QED 0.38
Compound (SMILES): CC12CCC3C(Cc4c5c(nn4Cc4ccc([N+](=O)[O-])cc4)C(=O)CCC53C)C1CCC2=O
InChIKey: CYEFAKCCVSSKBP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of cytochrome P450 19A1 aromatase from human placental microsomes
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 447.54, ALogP 4.64, HBA 6, HBD 0, PSA 95.1, QED 0.5
Compound (SMILES): Oc1ccc(-c2cnc(N3Cc4c(nc5ccccc5c4O)C3c3ccc4c(c3)CCO4)nc2)cc1
InChIKey: ADBNJRUMOMUCOF-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 = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 474.52, ALogP 5.15, HBA 7, HBD 2, PSA 91.6, QED 0.37
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3cccc(C(F)(F)F)c3)nc12
InChIKey: BWXFCEOBQGOLJF-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 305.26, ALogP 3.35, HBA 2, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(N)cc3)nc12
InChIKey: CORDOWZJZKLEHO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) assessed as reduction in biotinylated poly(ADP-ribose) incorporation on to histone protein by ELISA based colorimetric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 252.28, ALogP 1.91, HBA 3, HBD 3, PSA 97.79, QED 0.61
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: UFZTZBNSLXELAL-IOSLPCCCSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Evaluated for agonist activity against phospholipase C coupled P2Y purinoceptor 1 (P2Y1) of turkey erythrocytes
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 505.21, ALogP -1.52, HBA 13, HBD 7, PSA 269.9, QED 0.2
Compound (SMILES): Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2Cl)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: JNYMRYXWUVNWPM-ISLYRVAYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Evaluated for agonist activity against phospholipase C coupled P2Y purinoceptor 1 (P2Y1) of turkey erythrocytes
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 465.76, ALogP 2.83, HBA 9, HBD 4, PSA 196.04, QED 0.2
Compound (SMILES): Cc1nc(/N=N/c2ccc(C(=O)O)c(Cl)c2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: KMRWDYZPXRUNAQ-VHEBQXMUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: The compound was evaluated for antagonistic activity at P2Y purinoceptor 1 (P2Y1) from guinea pig taenia coli
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 429.71, ALogP 3.28, HBA 8, HBD 4, PSA 178.97, QED 0.29
Compound (SMILES): COc1ccc2cc(C(=O)O)n(Cc3ccc(Cl)c(Cl)c3)c2c1
InChIKey: PBSDUJNSSPPCDK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 350.2, ALogP 4.7, HBA 3, HBD 1, PSA 51.46, QED 0.74
Compound (SMILES): COc1ccc2c(c1)cc(C(=O)O)n2Cc1ccc(Cl)c(Cl)c1
InChIKey: YVHGTJBUUUTIDE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 350.2, ALogP 4.7, HBA 3, HBD 1, PSA 51.46, QED 0.74
Compound (SMILES): COc1cccc2c1cc(C(=O)O)n2Cc1ccc(Cl)c(Cl)c1
InChIKey: XXZFOOVRCMARER-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 350.2, ALogP 4.7, HBA 3, HBD 1, PSA 51.46, QED 0.74
Compound (SMILES): O=C(O)c1cc(/N=C/c2ccccc2O)ccc1O
InChIKey: BICCUOGEUODANY-OVCLIPMQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-dependent DNA synthesis in ER 22 cells incubated with [3H]TdR
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 257.25, ALogP 2.55, HBA 4, HBD 3, PSA 90.12, QED 0.74
Compound (SMILES): COc1cccc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c12
InChIKey: GZGLPBNOIFLLRE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 366.4, ALogP 3.01, HBA 7, HBD 1, PSA 84.42, QED 0.71
Compound (SMILES): COc1ccc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c2c1
InChIKey: WAPBQFRODQBNJI-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1-mediated transcriptional activation in human Jurkat cells by luciferase reporter gene assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 366.4, ALogP 3.01, HBA 7, HBD 1, PSA 84.42, QED 0.71
Compound (SMILES): CN1CCCC(c2nnn(C)n2)C1
InChIKey: GSZOXSXDSGWLJU-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 181.24, ALogP 0.02, HBA 5, HBD 0, PSA 46.84, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc(I)cc2)no1
InChIKey: ZSYUVPLOTDUNMR-OALUTQOASA-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 630.33, ALogP 1.63, HBA 8, HBD 5, PSA 184.11, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc(Br)cc2)no1
InChIKey: GMGJVHCPGITVRO-OALUTQOASA-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 583.33, ALogP 1.79, HBA 8, HBD 5, PSA 184.11, QED 0.21
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(Br)c3)nc(I)nc21
InChIKey: HPPOCVXCOVVNJO-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): CC(C)n1cnc2c(Nc3ccccc3)nc(I)nc21
InChIKey: MVAHRZYCSXXJMD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 379.21, ALogP 3.76, HBA 5, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): COC(=O)c1ccc(/N=C/c2cc(O)ccc2O)cc1O
InChIKey: AZKOOVQWIUPORV-LZYBPNLTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-dependent DNA synthesis in ER 22 cells incubated with [3H]TdR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.27, ALogP 2.34, HBA 6, HBD 3, PSA 99.35, QED 0.46
Compound (SMILES): CN(C)c1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIKey: GHMDRVYWXWHXLE-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 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 280.33, ALogP 2.39, HBA 3, HBD 2, PSA 75.01, QED 0.77
Compound (SMILES): COc1ccc(-c2cnc(N3CC(=O)c4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)nc2)cc1OC
InChIKey: KMTKHFJNSNSBKT-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 = 8.86 nM (pChEMBL 8.050000190734863)
Descriptors: MW 520.55, ALogP 5.16, HBA 8, HBD 1, PSA 98.8, QED 0.34
Compound (SMILES): O=C1NO[C@H]2[C@@H]1CN[C@@H]2C(=O)O
InChIKey: IOOKKDXVJPSSSC-HZLVTQRSSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 172.14, ALogP -1.91, HBA 4, HBD 3, PSA 87.66, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4ncc(C)nc34)c2C)cn1
InChIKey: FSZTYVUALDTBLQ-SDNWHVSQSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 552.64, ALogP 4.28, HBA 7, HBD 2, PSA 126.41, QED 0.3
Compound (SMILES): Cc1cnc2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N5CCCC5=O)cc4)c3C)c2n1
InChIKey: MQMXKKJATHAMSI-GHRIWEEISA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 577.69, ALogP 5.05, HBA 6, HBD 1, PSA 104.73, QED 0.28
Compound (SMILES): C=CCN(C)c1nc(I)nc2c1ncn2C
InChIKey: ASHNQGPAOFGMPH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 329.15, ALogP 1.59, HBA 5, HBD 0, PSA 46.84, QED 0.49
Compound (SMILES): C=CCN(C)c1nc(I)nc2c1ncn2C(C)C
InChIKey: NARRUKPVBZOTON-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 357.2, ALogP 2.63, HBA 5, HBD 0, PSA 46.84, QED 0.48
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(C(F)(F)F)cc3)nc(I)nc21
InChIKey: YHGZXNGPUBPBPT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 461.23, ALogP 4.64, HBA 5, HBD 1, PSA 55.63, QED 0.45
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)S)[C@@H](O)[C@H]1O
InChIKey: HCIKUKNAJRJFOW-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Evaluated for agonist activity against phospholipase C coupled P2Y purinoceptor 1 (P2Y1) of turkey erythrocytes
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 443.27, ALogP -0.81, HBA 12, HBD 6, PSA 212.37, QED 0.24
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Cl)n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
InChIKey: PBDJUADDYHDIFK-UHFFFAOYSA-L
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47824
Assay: The compound was evaluated for antagonist activity against P2X purinoceptor 1 (P2X1) like receptor from rat vas deferens
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 637.44, ALogP 3.52, HBA 12, HBD 5, PSA 231.63, QED 0.13
Compound (SMILES): Cc1cc(-c2c(F)cc3c4nn(C5CCOCC5)c(=O)c-4cn(C4CC4)c3c2F)cc(C)n1
InChIKey: COESUPMZYQQHMA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.49, ALogP 4.95, HBA 6, HBD 0, PSA 61.94, QED 0.44
Compound (SMILES): Cc1cc(-c2c(F)cc3c4nn(C5CCC(C)CC5)c(=O)c-4cn(C4CC4)c3c2F)cc(C)n1
InChIKey: LFEWNSAKXIZYIJ-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 462.54, ALogP 6.35, HBA 5, HBD 0, PSA 52.71, QED 0.36
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccccc4S(=O)(=O)[O-])n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].[Na+]
InChIKey: KIRKGWILHWJIMS-UHFFFAOYSA-K
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: The compound was evaluated for antagonistic activity at P2Y purinoceptor 1 (P2Y1) from guinea pig taenia coli
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 774.17, ALogP 3.85, HBA 15, HBD 7, PSA 298.03, QED 0.08
Compound (SMILES): COc1ccc(-c2cnc(N3Cc4c(nc5ccccc5c4O)C3c3ccc4c(c3)CCC4)nc2)cc1OC
InChIKey: YOORTNLCAVPHQO-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 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 516.6, ALogP 6.01, HBA 7, HBD 1, PSA 80.6, QED 0.31
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCO
InChIKey: LBWUIVAFNQOLOB-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 421.49, ALogP 0.9, HBA 6, HBD 4, PSA 133.83, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(N)=O)c1nc(Cc2ccc3ccccc3c2)no1
InChIKey: SORYSZMOIUVUTP-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 595.55, ALogP 2.46, HBA 8, HBD 5, PSA 206.97, QED 0.14
Compound (SMILES): C#CCn1nnc(C2CCCNC2)n1
InChIKey: LTEZPTLJJMBVFZ-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 191.24, ALogP -0.23, HBA 5, HBD 1, PSA 55.63, QED 0.66
Compound (SMILES): CCn1nnc(C2CCCNC2)n1
InChIKey: MSWSUNOVRRMPCO-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 181.24, ALogP 0.16, HBA 5, HBD 1, PSA 55.63, QED 0.71
Compound (SMILES): Cn1nnc(C2CCCNC2)n1
InChIKey: VLRAZBUJGZMMTL-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 167.22, ALogP -0.32, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): Cc1ccc(/N=C/c2nc(-c3cccc(OC(F)(F)F)c3)oc2O)c(C(=O)O)c1
InChIKey: APGHJUROXBTIIB-NUGSKGIGSA-N
Target: Holo-[acyl-carrier-protein] synthase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96618
Assay: In vitro inhibitory activity against acyl carrier protein synthase (AcpS) in Bacillus subtilis GST-Acp-HTRFassay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 406.32, ALogP 4.7, HBA 6, HBD 2, PSA 105.15, QED 0.6
Compound (SMILES): O=C(O)c1cccc2[nH]c(-c3ccc(O)cc3)nc12
InChIKey: STYRAFKTHBOIOD-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 254.25, ALogP 2.63, HBA 3, HBD 3, PSA 86.21, QED 0.66
Compound (SMILES): O=C1c2c(O)cccc2C(=Cc2cc(O)c(O)c(O)c2)c2cccc(O)c21
InChIKey: MCYXTPNILAVSKG-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 362.34, ALogP 3.35, HBA 6, HBD 5, PSA 118.22, QED 0.33
Compound (SMILES): CC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(I)nc21
InChIKey: XAJIGNHJYPTGOE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 461.23, ALogP 4.64, HBA 5, HBD 1, PSA 55.63, QED 0.45
Compound (SMILES): Cc1cc(-c2c(F)cc3c4nn(CCCN(C)C)c(=O)c-4cn(C4CC4)c3c2F)cc(C)n1
InChIKey: LCNWCSDIWMMKCH-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 451.52, ALogP 4.55, HBA 6, HBD 0, PSA 55.95, QED 0.43
Compound (SMILES): Cc1cc(-c2c(F)cc3c4nn(CCO)c(=O)c-4cn(C4CC4)c3c2F)cc(C)n1
InChIKey: ZIAVJJBVOISZPG-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 410.42, ALogP 3.59, HBA 6, HBD 1, PSA 72.94, QED 0.56
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3cccc(CO)c3)nc12
InChIKey: HZBRMMXOFOLUDV-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 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 267.29, ALogP 1.82, HBA 3, HBD 3, PSA 92, QED 0.68
Compound (SMILES): O=C(O)c1cccc(NCc2cc(O)ccc2O)c1
InChIKey: PCBHHKFQNAFXJI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-dependent DNA synthesis in ER 22 cells incubated with [3H]TdR
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 259.26, ALogP 2.41, HBA 4, HBD 4, PSA 89.79, QED 0.63
Compound (SMILES): C#CCn1nnc(C2=CCCN(C)C2)n1
InChIKey: CDNCOFZYAXXSLU-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 203.25, ALogP 0.03, HBA 5, HBD 0, PSA 46.84, QED 0.64
Compound (SMILES): C=CCn1nnc(C2=CCCN(C)C2)n1
InChIKey: VBQFOIUZXHYBMC-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 205.26, ALogP 0.58, HBA 5, HBD 0, PSA 46.84, QED 0.68
Compound (SMILES): COc1ccc(-c2cnc(N3Cc4c(nc5ccccc5c4O)C3c3ccc4c(c3)CCO4)nc2)cc1OC
InChIKey: ARUDTVSADAVYSN-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 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 518.57, ALogP 5.46, HBA 8, HBD 1, PSA 89.83, QED 0.33
Compound (SMILES): O=C1c2c(O)cccc2C(C(=O)CCc2ccccc2)c2cccc(O)c21
InChIKey: LMVOEPVFPJXPBF-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 358.39, ALogP 3.98, HBA 4, HBD 2, PSA 74.6, QED 0.74
Compound (SMILES): COc1cc(CCC(=O)C2c3cccc(O)c3C(=O)c3c(O)cccc32)cc(OC)c1OC
InChIKey: PBJXKBPXANUXCO-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.47, ALogP 4, HBA 7, HBD 2, PSA 102.29, QED 0.56
Compound (SMILES): CCCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@@H](O)CCCC[C@@H](O)CCCCC[C@@H]2CC(C/C(C)=N/O)C(=O)O2)O1
InChIKey: GQJFPRWUHDSTMK-VEPUYFPSSA-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 597.88, ALogP 7.22, 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: NUBGHQLZDBGHSQ-IFEINQCJSA-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 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 598.91, ALogP 7.14, HBA 7, HBD 4, PSA 116.45, QED 0.06
Compound (SMILES): COc1ccc(CCC(=O)C2c3cccc(O)c3C(=O)c3c(O)cccc32)cc1OC
InChIKey: QCYXAWAWQQGZIC-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 418.45, ALogP 3.99, HBA 6, HBD 2, PSA 93.06, QED 0.63
Compound (SMILES): CCCC(=O)C1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: AHZXFRRDQXXPJD-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 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 296.32, ALogP 3.14, HBA 4, HBD 2, PSA 74.6, QED 0.91
Compound (SMILES): O=C1c2c(O)cccc2C(=Cc2ccc(O)cc2)c2cccc(O)c21
InChIKey: USTGZZZPDYRZIR-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.34, ALogP 3.94, HBA 4, HBD 3, PSA 77.76, QED 0.49
Compound (SMILES): C=CCNc1nc(N2CCC(NCC3c4ccccc4CCc4ccccc43)CC2)nc2c1cnn2CC=C
InChIKey: YAXXKLQEHSZBIZ-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 519.7, ALogP 5.1, HBA 7, HBD 2, PSA 70.9, QED 0.3
Compound (SMILES): OC1(c2ccccc2)c2ccccc2C2=NCCCN21
InChIKey: FVBMWSGTTOIYFQ-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 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 264.33, ALogP 2.35, HBA 3, HBD 1, PSA 35.83, QED 0.86
Compound (SMILES): OC1(c2cccc3ccccc23)c2ccccc2C2=NCCN21
InChIKey: OSQPMWKFNVZHBI-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 = 1841 nM (pChEMBL 5.739999771118164)
Descriptors: MW 300.36, ALogP 3.11, HBA 3, HBD 1, PSA 35.83, QED 0.75
Compound (SMILES): OC1(c2ccc3ccccc3c2)c2ccccc2C2=NCCN21
InChIKey: RKCUTIXVCFBEGE-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 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 300.36, ALogP 3.11, HBA 3, HBD 1, PSA 35.83, QED 0.75
Compound (SMILES): CC[C@@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-HNNXBMFYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): C=CCNc1nc(N2CCC(NCC(c3ccccc3)c3ccccc3)CC2)nc2c1ncn2CC=C
InChIKey: ASHVAPGYJMVLMK-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 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 493.66, ALogP 5, HBA 7, HBD 2, PSA 70.9, QED 0.29
Compound (SMILES): Cc1cc(-c2c(F)cc3c4nn(CCNCCO)c(=O)c-4cn(C4CC4)c3c2F)cc(C)n1
InChIKey: UMYNSDJUTCOACR-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 453.49, ALogP 3.18, HBA 7, HBD 2, PSA 84.97, QED 0.42
Compound (SMILES): O=C1c2c(O)cccc2C(C(=O)Cc2ccc(O)cc2)c2cccc(O)c21
InChIKey: QKVUGRSIFXNRPS-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.37, ALogP 3.29, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): O=C1c2c(O)cccc2C(C(=O)CCCCc2ccccc2)c2cccc(O)c21
InChIKey: FBNPFFPQSKAUPD-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 386.45, ALogP 4.76, HBA 4, HBD 2, PSA 74.6, QED 0.6
Compound (SMILES): COc1ccc(-c2cnc(N3Cc4c(nc5ccccc5c4O)C3c3ccc(OC)c(OC)c3)nc2)cc1OC
InChIKey: PFSAOBZGNQDTPJ-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 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 536.59, ALogP 5.54, HBA 9, HBD 1, PSA 99.06, QED 0.29
Compound (SMILES): C=CCNc1nc(N2CCC(NCC3c4ccccc4COc4ccccc43)CC2)nc2c1ncn2CC=C
InChIKey: OKMJCAKATGKSFX-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 521.67, ALogP 4.89, HBA 8, HBD 2, PSA 80.13, QED 0.3
Compound (SMILES): CN(c1nc(NCCO)nc2c1ncn2C)C1CCCCC1
InChIKey: GVILOCGBMDOVDD-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 304.4, ALogP 1.54, HBA 7, HBD 2, PSA 79.1, QED 0.87
Compound (SMILES): C=CCNc1nc(N2CCC(NCC3Cc4ccccc4Cc4ccccc43)CC2)nc2c1ncn2CC=C
InChIKey: JKCIMYUANKCSAN-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 519.7, ALogP 5.1, HBA 7, HBD 2, PSA 70.9, QED 0.3
Compound (SMILES): Cc1cc(-c2c(F)cc3c4nn([C@H]5CC[C@H](N(C)C)CC5)c(=O)c-4cn(C4CC4)c3c2F)cc(C)n1
InChIKey: HFTXVMVFHOEYJX-KESTWPANSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Inhibition of calf thymus DNA/ethidium bromide complex formation.
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 491.59, ALogP 5.64, HBA 6, HBD 0, PSA 55.95, QED 0.37
Compound (SMILES): Cc1cc(-c2c(F)cc3c4nn(CCN(C)C)c(=O)c-4cn(C4CC4)c3c2F)cc(C)n1
InChIKey: PGJDQMYHNOXAEZ-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 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 437.49, ALogP 4.16, HBA 6, HBD 0, PSA 55.95, QED 0.47
Compound (SMILES): O=C1c2c(O)cccc2C(=CCCc2ccccc2)c2cccc(O)c21
InChIKey: MTGASNJOVYOTIC-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 342.39, ALogP 4.71, HBA 3, HBD 2, PSA 57.53, QED 0.57
Compound (SMILES): O=C1c2c(O)cccc2C(=CCc2ccccc2)c2cccc(O)c21
InChIKey: MXYXIJUPSCDQKS-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.37, ALogP 4.32, HBA 3, HBD 2, PSA 57.53, QED 0.58
Compound (SMILES): COc1ccc(C2(O)c3ccccc3C3=NCCN32)cc1OC
InChIKey: NREKBUQSKQNCLM-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 = 6890 nM (pChEMBL 5.159999847412109)
Descriptors: MW 310.35, ALogP 1.97, HBA 5, HBD 1, PSA 54.29, QED 0.94
Compound (SMILES): OCCNc1nc(NCc2ccccc2)c2ncn(CCO)c2n1
InChIKey: OXAOTDWDDSZSNQ-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 328.38, ALogP 0.83, HBA 8, HBD 4, PSA 108.12, QED 0.48
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(Cl)nc21
InChIKey: NSQQTIIWZCVMRW-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 301.78, ALogP 3.67, HBA 5, HBD 1, PSA 55.63, QED 0.75
Compound (SMILES): CCCCCC=C(c1cc(F)c(OC)c(C(=O)OC)c1)c1cc(F)c(OC)c(C(=O)OC)c1
InChIKey: RJGMXYUXNYIXES-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Reverse transcriptase using poly-(rc)-oligo(dg) as the template primer.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 462.49, ALogP 5.57, HBA 6, HBD 0, PSA 71.06, QED 0.34
Compound (SMILES): Nc1nc(N)c2nccnc2n1
InChIKey: CITCTUNIFJOTHI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human wild type adenosine A2A receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 162.16, ALogP -0.42, HBA 6, HBD 2, PSA 103.6, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc(Br)cc2)no1
InChIKey: ZYLCKOXAOKBGSU-DJJJIMSYSA-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 567.33, ALogP 2.82, HBA 7, HBD 4, PSA 163.88, QED 0.27
Compound (SMILES): Cc1cc(-c2c(F)cc3c4nn([C@H]5CC[C@@H](N(C)C)CC5)c(=O)c-4cn(C4CC4)c3c2F)cc(C)n1
InChIKey: HFTXVMVFHOEYJX-PUZFROQSSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Inhibition of calf thymus DNA/ethidium bromide complex formation.
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 491.59, ALogP 5.64, HBA 6, HBD 0, PSA 55.95, QED 0.37
Compound (SMILES): C=CCNc1nc(N2CCC(NCc3cccc4ccccc34)CC2)nc2c1ncn2CC=C
InChIKey: MAWXEHFDQGRMHA-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 453.59, ALogP 4.52, HBA 7, HBD 2, PSA 70.9, QED 0.36
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1)Oc1c(F)cccc1-3
InChIKey: RTLRJRHSVSOAFD-HMAPJEAMSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in CV-1 cells
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 383.47, ALogP 6.99, HBA 2, HBD 1, PSA 21.26, QED 0.49
Compound (SMILES): COC(=O)c1cc(C(=CCCCC(=O)OCC[Si](C)(C)C)c2cc(C)c(OC)c(C(=O)OC)c2)cc(C)c1OC
InChIKey: CJTRCGUXHZMNOA-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 570.76
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: BWKQXOPKLULOSF-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 709.84, ALogP 5.8, HBA 8, HBD 4, PSA 152.29, QED 0.09
Compound (SMILES): OC1(c2ccc3c(c2)OCO3)c2ccccc2C2=NCCN21
InChIKey: OQUHNYSLWMRNBE-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 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 294.31, ALogP 1.68, HBA 5, HBD 1, PSA 54.29, QED 0.87
Compound (SMILES): COc1ccc(C2(O)c3ccccc3C3=NCCCN32)cc1OC
InChIKey: DMTVMPILKCBKQD-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 = 87.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 324.38, ALogP 2.36, HBA 5, HBD 1, PSA 54.29, QED 0.94
Compound (SMILES): CCCCN1CCC(CNC(=O)c2cc(Cl)c(N)cc2OC)CC1
InChIKey: ZHSYLOVCWQPBJK-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 = 10 nM (pChEMBL 8)
Descriptors: MW 353.89, ALogP 3.17, HBA 4, HBD 2, PSA 67.59, QED 0.74
Compound (SMILES): CCCCN1CCC(COC(=O)c2cccc3c2OCCCO3)CC1
InChIKey: NYHDPNCXJLDGDU-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 347.46, ALogP 3.52, HBA 5, HBD 0, PSA 48, QED 0.74
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2cc3ccccc3cc2C2=NCCN21
InChIKey: UEQXHKUXJZQGHV-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 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 334.81, ALogP 3.76, HBA 3, HBD 1, PSA 35.83, QED 0.74
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2c(ccc3ccccc23)C2=NCCN21
InChIKey: LQCWQIGQIHPKEY-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 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 334.81, ALogP 3.76, HBA 3, HBD 1, PSA 35.83, QED 0.74
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](Cc1c[nH]cn1)C(N)=O
InChIKey: HSDOYUSJFUSSOW-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 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 691.79, ALogP -1.31, HBA 9, HBD 9, PSA 263.52, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: RGSURPCWEKWRTD-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 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 685.85, ALogP -0.52, HBA 9, HBD 8, PSA 234.84, 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)N1CCC[C@@H]1C(N)=O
InChIKey: DMZZSSLELNSNKR-YIPNQBBMSA-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 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 651.77, ALogP -0.77, HBA 8, HBD 7, PSA 226.05, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: INRODGKBABQCTA-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 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 667.81, ALogP -0.23, HBA 8, HBD 8, PSA 234.84, QED 0.1
Compound (SMILES): CCCCCC=C(c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c(OC)c(C(=O)OC)c1
InChIKey: AFZVCXPHJLLSOE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 454.56, ALogP 5.91, HBA 6, HBD 0, PSA 71.06, QED 0.33
Compound (SMILES): CCOC(=O)CCCC=C(c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c(OC)c(C(=O)OC)c1
InChIKey: JYRRXLKPHZPCHK-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 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 498.57, ALogP 5.06, HBA 8, HBD 0, PSA 97.36, QED 0.24
Compound (SMILES): CCOC(=O)CCCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1
InChIKey: LGVOXUUNQUMZBN-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 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 539.41, ALogP 5.75, HBA 8, HBD 0, PSA 97.36, QED 0.2
Compound (SMILES): Cc1cc(-c2c(F)cc3c4nn([C@H]5CC[C@H](N)CC5)c(=O)c-4cn(C4CC4)c3c2F)cc(C)n1
InChIKey: DSDIBKDSIAQRAN-SAABIXHNSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Inhibition of calf thymus DNA/ethidium bromide complex formation.
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 463.53, ALogP 5.04, HBA 6, HBD 1, PSA 78.73, QED 0.46
Compound (SMILES): C=CCNc1nc(N2CCC(NCC(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)nc2c1ncn2CC=C
InChIKey: WSZOQRFRJXPNEG-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 569.76, ALogP 6.2, HBA 7, HBD 2, PSA 70.9, QED 0.14
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(N)=O)C(N)=O
InChIKey: AAYJOSVJNYTZTC-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 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 668.75, ALogP -2.4, HBA 9, HBD 9, PSA 277.93, QED 0.08