lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: KFVUSZPWUZBAPF-AGQYDFLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 434.49, ALogP 3.06, HBA 8, HBD 0, PSA 101.27, QED 0.51
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1ccc(Cl)cc1
InChIKey: RAEJZLUTUUNZSA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat SERT
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 399.92, ALogP 3.77, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): Cc1nsc(N2CCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)n1
InChIKey: WUVTVUSVMWDLCA-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 378.5, ALogP 0.1, HBA 7, HBD 1, PSA 81.67, QED 0.8
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)C)c1coc(C2CC2)n1
InChIKey: XKVROGRGTPELMT-DNVJHFABSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human oxytocin receptor
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 478.59, ALogP 2.84, HBA 5, HBD 1, PSA 95.75, QED 0.66
Compound (SMILES): COc1cccc2c1N=C(NCC(F)F)NC2C
InChIKey: NWEWYDOUXVOLQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5HT5A receptor
Measurement: Ki = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 255.27, ALogP 2.2, HBA 4, HBD 2, PSA 45.65, QED 0.87
Compound (SMILES): CC1NC(NCC2COc3ccccc3O2)=Nc2ccccc21
InChIKey: SPAQCQRKVLKZDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5HT5A receptor
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 309.37, ALogP 2.77, HBA 5, HBD 2, PSA 54.88, QED 0.9
Compound (SMILES): c1cnc2[nH]c(C[C@@H]3CCCN3)cc2c1
InChIKey: MVQHAOQHZJARGP-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 201.27, ALogP 1.86, HBA 2, HBD 2, PSA 40.71, QED 0.78
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1Oc1ccc(Cl)cc1
InChIKey: WZXBWZLVHBHFDT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat SERT
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 401.94, ALogP 4.02, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)N4CCCCC4)cc3)c2)o1
InChIKey: AOBVNVRAFXWMAQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.45, ALogP 4.65, HBA 4, HBD 0, PSA 59.23, QED 0.68
Compound (SMILES): Cc1ccc(-c2nnco2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: CQVKCSUEBQUYPS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 333.39, ALogP 3.85, HBA 4, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): c1cnc2[nH]c(C[C@H]3CCCN3)cc2c1
InChIKey: MVQHAOQHZJARGP-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 201.27, ALogP 1.86, HBA 2, HBD 2, PSA 40.71, QED 0.78
Compound (SMILES): CN1C2CCC1[C@@H](COC(=O)CCC(=O)OC[C@@H]1C3CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N3C)[C@@H](c1ccc(Cl)c(Cl)c1)C2
InChIKey: FFSGTXINCSICHG-BYGWLNTFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in transfected cell membrane
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 682.52, ALogP 8, HBA 6, HBD 0, PSA 59.08, QED 0.25
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCCCO)cc3)c2)o1
InChIKey: PVXQVDFLEUKVGU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 351.41, ALogP 3.13, HBA 5, HBD 2, PSA 88.25, QED 0.67
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCCN4CCOCC4)cc3)c2)o1
InChIKey: SOSFFFFZOSFXEK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 406.49, ALogP 3.08, HBA 6, HBD 1, PSA 80.49, QED 0.68
Compound (SMILES): C[C@H](Cc1cccc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c1)NC[C@H](O)c1ccc(O)c(CO)c1
InChIKey: AKGAYMDCLUSCDA-QLYZNEQGSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as elevation in cAMP level after 1 hr by flashplate method
Measurement: EC50 = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 492.66, ALogP 3.77, HBA 5, HBD 5, PSA 101.82, QED 0.35
Compound (SMILES): CCCCC/C(C)=C/Cc1[nH]c(=O)c(C)c(O)c1CCC
InChIKey: VICBRJCQEHYYSJ-ACCUITESSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH-ubiquinone oxidoreductase assessed as NADH oxidase activity in bovine heart submitochondrial particles
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 291.44, ALogP 4.41, HBA 2, HBD 2, PSA 53.09, QED 0.55
Compound (SMILES): CCc1ccccc1NC(=O)CSC(=O)NNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIKey: RCQZTJSCGDDOOB-KRWDZBQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 439.54, ALogP 2.71, HBA 5, HBD 5, PSA 129.11, QED 0.36
Compound (SMILES): CCCCC/C(C)=C/Cc1oc(=O)c(C)c(O)c1CCC
InChIKey: MIXQIMNQZANDMA-ACCUITESSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH-ubiquinone oxidoreductase assessed as NADH oxidase activity in bovine heart submitochondrial particles
Measurement: IC50 = 8550 nM (pChEMBL 5.070000171661377)
Descriptors: MW 292.42, ALogP 4.68, HBA 3, HBD 1, PSA 50.44, QED 0.56
Compound (SMILES): Cc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+]
InChIKey: RHIIBCBXFYNAOU-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35383
Assay: Antagonist activity at mouse P2Y2 receptor in mouse NG108-15 cells assessed as inhibition of UTP-induced calcium mobilization
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 408.44, ALogP 3.34, HBA 6, HBD 3, PSA 126.56, QED 0.35
Compound (SMILES): CCCc1c(C/C=C(\C)C/C=C/C(C)(C)O)[nH]c(=O)c(C)c1OC(C)=O
InChIKey: XQNDPJRVPWBECM-HVUCGZAQSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH-ubiquinone oxidoreductase assessed as NADH oxidase activity in bovine heart submitochondrial particles
Measurement: IC50 > 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.48, ALogP 3.77, HBA 4, HBD 2, PSA 79.39, QED 0.55
Compound (SMILES): Cc1ccccc1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: JUUHQEFCLDKFAL-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35383
Assay: Antagonist activity at mouse P2Y2 receptor in mouse NG108-15 cells assessed as inhibition of UTP-induced calcium mobilization
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 408.44, ALogP 3.34, HBA 6, HBD 3, PSA 126.56, QED 0.35
Compound (SMILES): Cc1cccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+]
InChIKey: LYHWJPDKQGCMKY-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35383
Assay: Antagonist activity at mouse P2Y2 receptor in mouse NG108-15 cells assessed as inhibition of UTP-induced calcium mobilization
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 408.44, ALogP 3.34, HBA 6, HBD 3, PSA 126.56, QED 0.35
Compound (SMILES): O=C(OCCOCCOC(=O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S
InChIKey: FQWGJMPNGZGJNH-WKAHBFOZSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Inhibition of Bak peptide binding to human recombinant Bcl-w
Measurement: Ki = 99000 nM (pChEMBL 4)
Descriptors: MW 966.82, ALogP 8.64, HBA 11, HBD 0, PSA 102.45, QED 0.05
Compound (SMILES): CS(=O)(=O)O.Fc1cccc(F)c1-c1nc(-c2ccccc2)c(-c2ccc3nc[nH]c3c2)[nH]1
InChIKey: AMUYQYGUOJTPOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 88.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 372.38, ALogP 5.57, HBA 2, HBD 2, PSA 57.36, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)CC)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JOZALXQUIMQHHA-AVTNSMPVSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human ORL1-Galpha fusion receptor in COS7 cells
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 979.24, ALogP -0.29, HBA 11, HBD 15, PSA 387.74, QED 0.03
Compound (SMILES): CCC(CC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC
InChIKey: ZOGNSEAXOALIEC-ICJZXESVSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human ORL1-Galpha fusion receptor in COS7 cells
Measurement: IC50 = 92.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 979.24, ALogP -0.29, HBA 11, HBD 15, PSA 387.74, QED 0.02
Compound (SMILES): CC(C)S(=O)(=O)n1c(N(C)Cc2ccccc2)nc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)cc21
InChIKey: ZTTHFIQOSZGDPY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 2489 nM (pChEMBL 5.599999904632568)
Descriptors: MW 597.69, ALogP 7.26, HBA 6, HBD 1, PSA 83.88, QED 0.2
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H]3CN(C4CCOCC4)C[C@@H]3c3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
InChIKey: XJIWJTAALOWWFJ-RASJINCSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 638.3, ALogP 4.96, HBA 6, HBD 1, PSA 68.36, QED 0.4
Compound (SMILES): CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC
InChIKey: DWZCXYUZSXSRCU-OQYWAUBWSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human ORL1-Galpha fusion receptor in COS7 cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 937.16, ALogP -1.32, HBA 11, HBD 15, PSA 387.74, QED 0.02
Compound (SMILES): CCC(c1ccc(-c2cscc2C)cc1F)n1ccnc1
InChIKey: XFBJRIRGXSKVJM-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli co-expressed with NADPH-P450 reductase
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 300.4, ALogP 5.06, HBA 3, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
InChIKey: XJIWJTAALOWWFJ-UKAHRKLESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity to MC5R
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 638.3, ALogP 4.96, HBA 6, HBD 1, PSA 68.36, QED 0.4
Compound (SMILES): Fc1ccc(-c2ccc(Cn3ccnc3)cn2)cc1
InChIKey: ZTUXTZXKGIOWAT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 253.28, ALogP 3.13, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): CCC(c1ccc(-c2cscc2C)cc1)n1ccnc1
InChIKey: ITWHWWCZCPUTEO-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli co-expressed with NADPH-P450 reductase
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 282.41, ALogP 4.92, HBA 3, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): c1ccc(-c2ccc(Cn3ccnc3)cn2)cc1
InChIKey: LWADKIHYDIYKDX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 235.29, ALogP 2.99, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): O=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: GEUMIEIEKKCMCZ-ROUUACIJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 440.57, ALogP 1.45, HBA 7, HBD 1, PSA 81.67, QED 0.78
Compound (SMILES): Cc1nc([C@H](C(=O)NC(C)C)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)co1
InChIKey: PLXQKDCMQVUJJI-DNVJHFABSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human oxytocin receptor
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 466.58, ALogP 2.71, HBA 5, HBD 2, PSA 104.54, QED 0.65
Compound (SMILES): C[C@@H]1NC(NCC(F)F)=Nc2ccc(Cl)c(Cl)c21
InChIKey: KNZNKJDEMHGXSO-YFKPBYRVSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5HT5A receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 294.13, ALogP 3.5, HBA 3, HBD 2, PSA 36.42, QED 0.88
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CCCC3)CC2)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: WMIWAHNZDCLEIJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat SERT
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 462.42, ALogP 5.21, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): C[C@H]1NC(NCC(F)F)=Nc2ccc(Cl)c(Cl)c21
InChIKey: KNZNKJDEMHGXSO-RXMQYKEDSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5HT5A receptor
Measurement: Ki = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 294.13, ALogP 3.5, HBA 3, HBD 2, PSA 36.42, QED 0.88
Compound (SMILES): CCCOCCNC1=Nc2ccccc2C(C)N1
InChIKey: WFUZTEQWAJXXOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5HT5A receptor
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 247.34, ALogP 2.35, HBA 4, HBD 2, PSA 45.65, QED 0.79
Compound (SMILES): CCOCCCNC1=Nc2ccccc2C(C)N1
InChIKey: MLXCPRDCCIFANA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5HT5A receptor
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 247.34, ALogP 2.35, HBA 4, HBD 2, PSA 45.65, QED 0.79
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)N(C)c4cccc(C#N)c4)cc3)c2)o1
InChIKey: SFNIRCCRPGVFOP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 408.46, ALogP 5.17, HBA 5, HBD 0, PSA 83.02, QED 0.47
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)O)cc3)c2)o1
InChIKey: VROADSGRHRDRSN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 294.31, ALogP 3.72, HBA 4, HBD 1, PSA 76.22, QED 0.8
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)N(C)Cc4ccc(Cl)cc4)cc3)c2)o1
InChIKey: FCHPZLSLIWSCQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 431.92, ALogP 5.95, HBA 4, HBD 0, PSA 59.23, QED 0.39
Compound (SMILES): CCc1ccccc1NC(=O)CSC(=O)NNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: OTIWAYTTYNFEKL-JOCHJYFZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 539.66, ALogP 4.28, HBA 6, HBD 5, PSA 141.42, QED 0.27
Compound (SMILES): CCCc1c(C/C=C(\C)C/C=C/C(C)C)[nH]c(=O)c(C)c1OC(C)=O
InChIKey: ASOGRXIMNDVVCK-VBONDNGNSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH-ubiquinone oxidoreductase assessed as NADH oxidase activity in bovine heart submitochondrial particles
Measurement: IC50 > 23400 nM (pChEMBL 4.63100004196167)
Descriptors: MW 345.48, ALogP 4.65, HBA 3, HBD 1, PSA 59.16, QED 0.55
Compound (SMILES): NC1=Nc2c(Cl)cccc2CN1
InChIKey: AWSSYPVAGZEEAA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(OCCOCCOCCOc3ccc(/C=C4\SC(=S)N([C@@H](Cc5ccccc5)C(=O)O)C4=O)cc3)cc2)SC1=S
InChIKey: QMNHMVCEPQWJSQ-YBCXJFLXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bak peptide binding to human recombinant Bcl2
Measurement: Ki = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 885.08, ALogP 6.97, HBA 12, HBD 2, PSA 152.14, QED 0.05
Compound (SMILES): CS(=O)(=O)O.Cc1nc(-c2ccccc2)c(-c2ccc3nc(N)n(S(=O)(=O)C(C)C)c3c2)[nH]1
InChIKey: OWHNDZZCTFDWRX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 395.49, ALogP 3.57, HBA 6, HBD 2, PSA 106.66, QED 0.55
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(-c4c(Cl)cccc4Cl)nc3-c3ccc(F)cc3)cc21.CS(=O)(=O)O
InChIKey: PDSMERZPTTYLFE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 544.44, ALogP 6.37, HBA 6, HBD 2, PSA 106.66, QED 0.27
Compound (SMILES): CCNc1nc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)cc2n1S(=O)(=O)C(C)C
InChIKey: NEQPJJYQTHPHJT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 521.59, ALogP 6.06, HBA 6, HBD 2, PSA 92.67, QED 0.27
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@H](C(C)C)N(C)C)c1
InChIKey: ILOXRJFEOIRZEM-WTGSTYHVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 567.22, ALogP 5.45, HBA 5, HBD 0, PSA 39.26, QED 0.45
Compound (SMILES): CCC(c1ccc(-c2ccsc2)cc1)n1ccnc1
InChIKey: JCRCIQARESXRFA-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli co-expressed with NADPH-P450 reductase
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 268.39, ALogP 4.61, HBA 3, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): CC(c1ccc(-c2ccsc2)cc1)n1ccnc1
InChIKey: CPEUHVZSVWFLMC-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli co-expressed with NADPH-P450 reductase
Measurement: IC50 = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 254.36, ALogP 4.22, HBA 3, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): CC1NC(NCC(F)F)=Nc2ccc(Cl)c(Cl)c21
InChIKey: KNZNKJDEMHGXSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5HT5A receptor
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 294.13, ALogP 3.5, HBA 3, HBD 2, PSA 36.42, QED 0.88
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CCC3)CC2)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: ODHBRFGOHMIIEN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat SERT
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 448.39, ALogP 4.82, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): Cc1nc([C@H](C(=O)N(C)C)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)c(C)o1
InChIKey: OZEDXBDDLMOABL-YMPZKCBVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human oxytocin receptor
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 466.58, ALogP 2.58, HBA 5, HBD 1, PSA 95.75, QED 0.71
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: SBAQYPMYNRQKBF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat SERT
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 434.37, ALogP 4.43, HBA 4, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCc4cccc(CN5CCOCC5)c4)cc3)c2)o1
InChIKey: AIQPJPDWXLMWBC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 482.58, ALogP 4.78, HBA 6, HBD 1, PSA 80.49, QED 0.41
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(-c3cc(-c4nnc(C)o4)ccc3C)cc2)cc1
InChIKey: BFVNHKDXWONWHN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 413.48, ALogP 4.96, HBA 5, HBD 1, PSA 77.25, QED 0.48
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCc4ccc(Cl)cc4)cc3)c2)o1
InChIKey: PGONBMCLDBGMIY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 417.9, ALogP 5.6, HBA 4, HBD 1, PSA 68.02, QED 0.46
Compound (SMILES): CN(C)Cc1nccn1-c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
InChIKey: KJUQWLSBEXCOOD-HCWHUNCVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 524.04, ALogP 3.48, HBA 7, HBD 1, PSA 87.54, QED 0.49
Compound (SMILES): CCCc1c(C/C=C(\C)C/C=C/C(C)C)[nH]c(=O)c(C)c1OC
InChIKey: CXEJJNIHIKGTCH-VBONDNGNSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH-ubiquinone oxidoreductase assessed as NADH oxidase activity in bovine heart submitochondrial particles
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 317.47, ALogP 4.74, HBA 2, HBD 1, PSA 42.09, QED 0.7
Compound (SMILES): CCCc1c(C/C=C(\C)C/C=C/C(C)(C)O)[nH]c(=O)c(C)c1OC
InChIKey: YJSWZKPLAKZGBU-HVUCGZAQSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH-ubiquinone oxidoreductase assessed as NADH oxidase activity in bovine heart submitochondrial particles
Measurement: IC50 > 24300 nM (pChEMBL 4.613999843597412)
Descriptors: MW 333.47, ALogP 3.85, HBA 3, HBD 2, PSA 62.32, QED 0.71
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccccc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: LIKZXCROQGHXTI-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35383
Assay: Antagonist activity at mouse P2Y2 receptor in mouse NG108-15 cells assessed as inhibition of UTP-induced calcium mobilization
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 394.41, ALogP 3.03, HBA 6, HBD 3, PSA 126.56, QED 0.36
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Br)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: TXMRAEGWZZVGIH-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35383
Assay: Antagonist activity at mouse P2Y2 receptor in mouse NG108-15 cells assessed as inhibition of UTP-induced calcium mobilization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.19, ALogP 2.05, HBA 5, HBD 2, PSA 114.53, QED 0.49
Compound (SMILES): Cc1cc(C)c(CCN2CCC[C@H]2C)c(C)c1
InChIKey: QBCRKTLSCLLIPY-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 231.38, ALogP 3.64, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(-c4c(Cl)cccc4C(F)(F)F)nc3-c3ccccc3)cc21.CS(=O)(=O)O
InChIKey: PHJLZEGAYUWOCC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 560, ALogP 6.6, HBA 6, HBD 2, PSA 106.66, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC=O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZABHXVCIKRRWGE-OLPQHFNPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human ORL1-Galpha fusion receptor in COS7 cells
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 909.11, ALogP -2.1, HBA 11, HBD 15, PSA 387.74, QED 0.02
Compound (SMILES): CCCC(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC
InChIKey: TYNKFZNKNQQZMB-GUICQBDJSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human ORL1-Galpha fusion receptor in COS7 cells
Measurement: IC50 = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 979.24, ALogP -0.29, HBA 11, HBD 15, PSA 387.74, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC(C)(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: MBLODLLZWHUJED-INYUMPDKSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human ORL1-Galpha fusion receptor in COS7 cells
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 979.24, ALogP -0.29, HBA 11, HBD 15, PSA 387.74, QED 0.03
Compound (SMILES): CCC(=O)N1C[C@@H](C(=O)N2CCN(c3ccc(C)cc3[C@@H](NC(=O)CCN(C)C)C(C)C)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: XMXFDSWFBHZLTR-FBXLTAPESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 610.24, ALogP 4.71, HBA 5, HBD 1, PSA 76.2, QED 0.42
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OCF)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: DDPYLPBMPHWVGO-VOVNARLJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 422.45, ALogP 3.38, HBA 7, HBD 0, PSA 92.04, QED 0.69
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OCSC)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: IEZYEEBKOXBUJC-AGQYDFLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 450.55, ALogP 3.77, HBA 8, HBD 0, PSA 92.04, QED 0.49
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OCOCc2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: UEIIMJAHRTUJMW-ZZIVESEQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 510.58, ALogP 4.63, HBA 8, HBD 0, PSA 101.27, QED 0.3
Compound (SMILES): CN(C)C(=O)[C@@H]1CN[C@H](C(=O)N2CCCC2)C1
InChIKey: GYPYDSCPQOCDCL-UWVGGRQHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 239.32, ALogP -0.32, HBA 3, HBD 1, PSA 52.65, QED 0.72
Compound (SMILES): CSc1nc2c(Nc3ccc(Cl)cc3)c3ccccc3nc2s1
InChIKey: MTGZXTJXMICTLQ-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2-mediated Crithidia fasciculata kDNA decatenation using ethidium bromide staining by agarose gel electrophoresis
Measurement: IC50 = 20490 nM (pChEMBL 4.690000057220459)
Descriptors: MW 357.89, ALogP 5.96, HBA 5, HBD 1, PSA 37.81, QED 0.46
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: NZBRXUBKIJFZOJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat SERT
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 436.38, ALogP 4.67, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): CN1C2CCC1[C@@H](COC(=O)CCCCCCCCCCC(=O)OC[C@@H]1C3CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N3C)[C@@H](c1ccc(Cl)c(Cl)c1)C2
InChIKey: NHLHLDRELLISCL-LSJNQNCOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in transfected cell membrane
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 794.73, ALogP 11.12, HBA 6, HBD 0, PSA 59.08, QED 0.12
Compound (SMILES): CC1NC(NCC(F)F)=Nc2cccc(Cl)c21
InChIKey: JDPGHZDOBUGUDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5HT5A receptor
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 259.69, ALogP 2.85, HBA 3, HBD 2, PSA 36.42, QED 0.86
Compound (SMILES): CNc1cccc(Nc2c3ccccc3nc3sc(SC)nc23)c1
InChIKey: VBYVYORGHDUCSQ-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2-mediated Crithidia fasciculata kDNA decatenation using ethidium bromide staining by agarose gel electrophoresis
Measurement: IC50 = 12270 nM (pChEMBL 4.909999847412109)
Descriptors: MW 352.49, ALogP 5.35, HBA 6, HBD 2, PSA 49.84, QED 0.48
Compound (SMILES): c1cnc2[nH]c(C3CCCNC3)cc2c1
InChIKey: HQXXEVXSXRYNIL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 201.27, ALogP 2.03, HBA 2, HBD 2, PSA 40.71, QED 0.74
Compound (SMILES): Clc1ccc2c(C3CCCNC3)c[nH]c2n1
InChIKey: HZOQVOGSPNJBDJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 235.72, ALogP 2.68, HBA 2, HBD 2, PSA 40.71, QED 0.75
Compound (SMILES): COc1cccc(CNC(=O)c2ccc(-c3cc(-c4nnc(C)o4)ccc3C)cc2)c1
InChIKey: BVGHDOMJGHGNCJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 413.48, ALogP 4.96, HBA 5, HBD 1, PSA 77.25, QED 0.48
Compound (SMILES): c1cnc2[nH]cc(C3CCCNC3)c2c1
InChIKey: NDEZQKHXMUBWSL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 201.27, ALogP 2.03, HBA 2, HBD 2, PSA 40.71, QED 0.74
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCc4ccc(NS(C)(=O)=O)cc4)cc3)c2)o1
InChIKey: CFEHGVYGSPBBGT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 476.56, ALogP 4.32, HBA 6, HBD 2, PSA 114.19, QED 0.41
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCc4ccccc4)cc3)c2)o1
InChIKey: QPHJAKYGFBAGRJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 383.45, ALogP 4.95, HBA 4, HBD 1, PSA 68.02, QED 0.53
Compound (SMILES): CN(C)Cc1nccn1-c1ccc(N2CC[C@@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
InChIKey: KJUQWLSBEXCOOD-RXNMKEHESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 524.04, ALogP 3.48, HBA 7, HBD 1, PSA 87.54, QED 0.49
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)Nc4ccc(NS(C)(=O)=O)cc4)cc3)c2)o1
InChIKey: VYPFXAQENHJVIR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 462.53, ALogP 4.64, HBA 6, HBD 2, PSA 114.19, QED 0.43
Compound (SMILES): O=C1C(NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc(-n2ccnc2CN2CCC(F)C2)cc1F
InChIKey: RQKARFSPMLRNIR-KPKJPENVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 568.07, ALogP 3.97, HBA 7, HBD 1, PSA 87.54, QED 0.45
Compound (SMILES): CNCc1nccn1-c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
InChIKey: AVPBCEQISPAHLX-YRNVUSSQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 510.02, ALogP 3.14, HBA 7, HBD 2, PSA 96.33, QED 0.49
Compound (SMILES): CCCc1c(CCC(C)CCCC(C)C)[nH]c(=O)c(C)c1O
InChIKey: SUXQILONEZLJOV-UHFFFAOYSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH-ubiquinone oxidoreductase assessed as NADH oxidase activity in bovine heart submitochondrial particles
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 307.48, ALogP 4.74, HBA 2, HBD 2, PSA 53.09, QED 0.69
Compound (SMILES): CCCC1=C(C/C=C(\C)C/C=C/C(C)C)N=C(O)C(C)(O)C1=O
InChIKey: CFXXCKIWSIISPX-DTCTWCMCSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH-ubiquinone oxidoreductase assessed as NADH oxidase activity in bovine heart submitochondrial particles
Measurement: IC50 > 25300 nM (pChEMBL 4.5970001220703125)
Descriptors: MW 319.44, ALogP 4.27, HBA 3, HBD 2, PSA 69.89, QED 0.69
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(OCCOCCOc3ccc(/C=C4\SC(=S)N([C@@H](Cc5ccccc5)C(=O)O)C4=O)cc3)cc2)SC1=S
InChIKey: HKIIFTOBMULLCQ-WKAHBFOZSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bak peptide binding to human recombinant Bcl2
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 841.02, ALogP 6.96, HBA 11, HBD 2, PSA 142.91, QED 0.06
Compound (SMILES): C[C@@H]1CCCN1CCc1ccccc1O
InChIKey: XLLMSPMZEFQVLD-LLVKDONJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 205.3, ALogP 2.42, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): Cc1cc(C)c(CCN2CCCC2)c(C)c1
InChIKey: IYOUBSBBWJSRIG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 217.36, ALogP 3.25, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): C[C@H]1CCCN1CCc1ccccc1O
InChIKey: XLLMSPMZEFQVLD-NSHDSACASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 205.3, ALogP 2.42, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): Cc1cc(C)c(CCN2CCC[C@@H]2C)c(C)c1
InChIKey: QBCRKTLSCLLIPY-HNNXBMFYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 231.38, ALogP 3.64, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(-c4c(F)cccc4Cl)nc3-c3ccccc3)cc21.CS(=O)(=O)O
InChIKey: NEVWSKGHXIFELK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 509.99, ALogP 5.72, HBA 6, HBD 2, PSA 106.66, QED 0.31
Compound (SMILES): CC(=O)N1C[C@@H](C(=O)N2CCN(c3ccc(C)cc3[C@@H](NC(=O)CCN(C)C)C(C)C)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: LXQPRPPIKVZVOG-LBRLCBGXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 596.22, ALogP 4.32, HBA 5, HBD 1, PSA 76.2, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: NJUUHBQLRQTWGG-QQUOXUDESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human ORL1-Galpha fusion receptor in COS7 cells
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 881.1, ALogP -1.88, HBA 11, HBD 15, PSA 384.66, QED 0.02
Compound (SMILES): CCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC
InChIKey: BULLVLNXUBKWQF-GCRPBELOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human ORL1-Galpha fusion receptor in COS7 cells
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 979.24, ALogP -0.15, HBA 11, HBD 15, PSA 387.74, QED 0.02
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OCOCC[Si](C)(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: GBROUOPQHPBRHI-DJGQEPPCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 520.7
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OCOCC(F)(F)F)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: RUKCGYZDLPIDHQ-AGQYDFLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 502.48, ALogP 3.99, HBA 8, HBD 0, PSA 101.27, QED 0.33
Compound (SMILES): COCCOCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: PIISJSXOJJEJHX-BYDLNXCSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 478.54, ALogP 3.07, HBA 9, HBD 0, PSA 110.5, QED 0.32
Compound (SMILES): CN1CCN(CCCn2c(COc3cccc(Cl)c3)nc3ccccc32)CC1
InChIKey: ITTWQYMSQAHDIB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha-7 nAChR expressed in GH4C1-F7 cells assessed as effect on calcium influx by FLIPR
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.94, ALogP 3.91, HBA 5, HBD 0, PSA 33.53, QED 0.6
Compound (SMILES): CSc1nc2c(Nc3cccc(O)c3)c3ccccc3nc2s1
InChIKey: DUGMXPUOFILOKC-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2-mediated Crithidia fasciculata kDNA decatenation using ethidium bromide staining by agarose gel electrophoresis
Measurement: IC50 = 64340 nM (pChEMBL 4.190000057220459)
Descriptors: MW 339.45, ALogP 5.02, HBA 6, HBD 2, PSA 58.04, QED 0.51
Compound (SMILES): CSc1nc2c(Nc3cccc(C(F)(F)F)c3)c3ccccc3nc2s1
InChIKey: RMWUIEMHCMEUGI-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2-mediated Crithidia fasciculata kDNA decatenation using ethidium bromide staining by agarose gel electrophoresis
Measurement: IC50 = 15420 nM (pChEMBL 4.809999942779541)
Descriptors: MW 391.44, ALogP 6.33, HBA 5, HBD 1, PSA 37.81, QED 0.41
Compound (SMILES): Cc1nc([C@H](C(=O)N(C)C)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)cs1
InChIKey: YPKDRZUEWGUHEO-YPAWHYETSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human oxytocin receptor
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 468.62, ALogP 2.74, HBA 5, HBD 1, PSA 82.61, QED 0.71
Compound (SMILES): CC1NC(NCC(F)(F)F)=Nc2ccccc21
InChIKey: RPRLTSNWXVNRID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5HT5A receptor
Measurement: Ki = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 243.23, ALogP 2.49, HBA 3, HBD 2, PSA 36.42, QED 0.79
Compound (SMILES): c1cnc2[nH]c(C3CCNC3)cc2c1
InChIKey: KOWVUSHBSAGCKE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 187.25, ALogP 1.64, HBA 2, HBD 2, PSA 40.71, QED 0.71
Compound (SMILES): CC1NC(NCC(F)F)=Nc2ccccc21
InChIKey: HVYYTVHNGHRTJO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5HT5A receptor
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 225.24, ALogP 2.19, HBA 3, HBD 2, PSA 36.42, QED 0.81
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(-c2cc(-c3nnc(C)o3)ccc2C)cc1
InChIKey: OPBNIMJYYCILLY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 399.45, ALogP 5.28, HBA 5, HBD 1, PSA 77.25, QED 0.49
Compound (SMILES): CNC(=O)c1cccc(NC(=O)c2ccc(-c3cc(-c4nnc(C)o4)ccc3C)cc2)c1
InChIKey: YYOOAVJLTXUPEE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 426.48, ALogP 4.63, HBA 5, HBD 2, PSA 97.12, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3cc(-c4nnc(C)o4)ccc3C)cc2)cc1
InChIKey: UHBZCEYZFPBQEU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 399.45, ALogP 5.28, HBA 5, HBD 1, PSA 77.25, QED 0.49
Compound (SMILES): CC(C)N(C)Cc1nccn1-c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
InChIKey: AEASBNXMBGMIRQ-UKTHLTGXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 552.1, ALogP 4.26, HBA 7, HBD 1, PSA 87.54, QED 0.43
Compound (SMILES): CCN(C)Cc1nccn1-c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
InChIKey: CFGCYVFPNYGQNE-UKTHLTGXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 538.07, ALogP 3.87, HBA 7, HBD 1, PSA 87.54, QED 0.45
Compound (SMILES): CCCC1(O)C(C/C=C(\C)C/C=C/C(C)C)=NC(=O)C(C)=C1O
InChIKey: YZSSUVKYULNCGU-ACLLVWJRSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH-ubiquinone oxidoreductase assessed as NADH oxidase activity in bovine heart submitochondrial particles
Measurement: IC50 > 25300 nM (pChEMBL 4.5970001220703125)
Descriptors: MW 319.44, ALogP 4.27, HBA 3, HBD 2, PSA 69.89, QED 0.69
Compound (SMILES): CCCc1c(C/C=C(\C)C/C=C/C(C)O)[nH]c(=O)c(C)c1O
InChIKey: IZJCLXWPUMBGDF-LWGDNYCUSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH-ubiquinone oxidoreductase assessed as NADH oxidase activity in bovine heart submitochondrial particles
Measurement: IC50 > 26500 nM (pChEMBL 4.577000141143799)
Descriptors: MW 305.42, ALogP 3.16, HBA 3, HBD 3, PSA 73.32, QED 0.68
Compound (SMILES): CC1NC(N)=Nc2c(Cl)ccc(Cl)c21
InChIKey: NTQGRGIDSHBSJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 230.1, ALogP 2.6, HBA 3, HBD 2, PSA 50.41, QED 0.72