lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)c3ccc(-c4ccccc4)cc3)[C@H]12
InChIKey: BLMRFTBYNMKUCA-PAWHMVCQSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Potency against human cytomegalovirus protease in HCMV pNA assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 485.58, ALogP 3.34, HBA 4, HBD 0, PSA 78, QED 0.62
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCOC2
InChIKey: SNNOZMNTPOIDSI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of PTPRB
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 271.25, ALogP 0.54, HBA 5, HBD 3, PSA 112.93, QED 0.68
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)C2CC2)cc1
InChIKey: ODVIJZPAAKWYSR-IRNNPGBSSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Potency against human cytomegalovirus protease in HCMV pNA assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 503.62, ALogP 2.01, HBA 6, HBD 0, PSA 104.3, QED 0.53
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1
InChIKey: HDXVSZWKIHQDES-LFYBBSHMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.31, ALogP 3.6, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): CCCOc1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)C2CC2)cc1
InChIKey: KGQCGAWCFMTRJG-IRNNPGBSSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Potency against human cytomegalovirus protease in HCMV pNA assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 482.58, ALogP 2.86, HBA 5, HBD 1, PSA 99.26, QED 0.63
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(Cc1cccnc1)C2
InChIKey: CPBBXECXUZCULL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant Protein-tyrosine phosphatase 1B.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 361.38, ALogP 1.42, HBA 6, HBD 3, PSA 119.83, QED 0.7
Compound (SMILES): COc1cccc(C2=CCC(N3CCN(c4ccccn4)CC3)CC2)c1
InChIKey: DQBQKYJWMSLVPS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 in rat striatal membranes
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 349.48, ALogP 3.85, HBA 4, HBD 0, PSA 28.6, QED 0.84
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCc1cccc(C(F)(F)F)c1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SWFYCOJFYNBEOD-XUTJKUKESA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Ability of peptide to inhibit binding of 10 pM [125I]gastrin releasing peptide to S-3T3 cell membrane.
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 1149.29
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCc1ccc(O)cc1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WPFASEWGOGSMSX-QRZYSCAJSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Ability of peptide to inhibit binding of 10 pM [125I]gastrin releasing peptide to S-3T3 cell membrane.
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 1097.29
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CCC(C)NC(=O)[C@H]3CNCC[C@@H]3c3ccccc3)c2=O)cc1
InChIKey: LQUHPSCNOVBDIJ-OVGGWZFISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration for cAMP accumulation relative to alpha-MSH at human MC4R
Measurement: EC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 603.19, ALogP 5.88, HBA 7, HBD 2, PSA 85.25, QED 0.24
Compound (SMILES): C[C@H]1CN(Cc2cccc(Cl)c2)CC[C@@]1(C)c1cccc(C(N)=O)c1
InChIKey: CIWNAGFVIRHUEY-YCRPNKLZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human kappa opioid receptor by [3H]diprenorphine displacement.
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 356.9, ALogP 4.24, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): C[C@H]1CN(Cc2cccn2S(=O)(=O)c2ccccc2)CC[C@@]1(C)c1cccc(C(N)=O)c1
InChIKey: UHWROQNYXJOPIB-UQBPGWFLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human kappa opioid receptor by [3H]diprenorphine displacement.
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 451.59, ALogP 3.62, HBA 5, HBD 1, PSA 85.4, QED 0.62
Compound (SMILES): C[C@H]1CN(Cc2ccc3ccccc3n2)CC[C@@]1(C)c1cccc(C(N)=O)c1
InChIKey: SYACNGUASVLLLQ-BXKMTCNYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human kappa opioid receptor by [3H]diprenorphine displacement.
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 373.5, ALogP 4.13, HBA 3, HBD 1, PSA 59.22, QED 0.75
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)Cc1ccccc1N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AURTUBUPDMMPRJ-HNHGRBGCSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Ability of peptide to inhibit binding of 10 pM [125I]gastrin releasing peptide to S-3T3 cell membrane.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1082.28
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2
InChIKey: ZIBMATWHOAGNTR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 270.27, ALogP 0.12, HBA 5, HBD 4, PSA 115.73, QED 0.57
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3ccc(F)cc3s2)cc1
InChIKey: QNMONSKDLWQEPR-XVYJZYCRSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Potency against human cytomegalovirus protease in HCMV pNA assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 549.67, ALogP 5.21, HBA 5, HBD 1, PSA 85.85, QED 0.48
Compound (SMILES): CC12CCC(=O)CC1=CCC1C2CCC2(C)C(CC3CN3)CCC12
InChIKey: MFWABCGQFDBVQU-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibitory activity against Cytochrome P450 17 from human testicular microsomes
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 327.51, ALogP 4.5, HBA 2, HBD 1, PSA 39.01, QED 0.6
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)C2CC2)cc1
InChIKey: FDICKMFGPCJIEH-IRNNPGBSSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Potency against human cytomegalovirus protease in HCMV pNA assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 503.62, ALogP 2.01, HBA 6, HBD 0, PSA 104.3, QED 0.55
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)C=C(c3ccccc3)c3ccccc3)oc(=O)c12
InChIKey: OAGFVVCBRGQAJA-INIZCTEOSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P24433
Assay: Inhibitory activity against Varicella Zoster Virus (VZV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 416.5, ALogP 4.87, HBA 5, HBD 1, PSA 72.2, QED 0.47
Compound (SMILES): Cc1ccc(/C=C/C(=O)N[C@@H](C)c2nc3scc(C)c3c(=O)o2)s1
InChIKey: REURCTJXQLZXIF-MLRMMBSGSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P24433
Assay: Inhibitory activity against Varicella Zoster Virus (VZV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 360.46, ALogP 3.82, HBA 6, HBD 1, PSA 72.2, QED 0.72
Compound (SMILES): CNCCC(Oc1cccc2ccccc12)c1ccccc1
InChIKey: IUSCPVMMEKQANO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine (NE) transporter
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 291.39, ALogP 4.57, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): CCC1(c2cccs2)Oc2cccnc2-n2cccc2C1=O
InChIKey: TXUABTMIUKWMLO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution L100I
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 310.38, ALogP 3.81, HBA 5, HBD 0, PSA 44.12, QED 0.72
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccsc3)oc(=O)c12
InChIKey: RWPFPCKQWGISTR-FSIBCCDJSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P24433
Assay: Inhibitory activity against Varicella Zoster Virus (VZV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 346.43, ALogP 3.51, HBA 6, HBD 1, PSA 72.2, QED 0.73
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCSC2
InChIKey: ZPDVRWNOCOREGF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibitory effect against human protein-tyrosine phosphatase alpha (PTPalpha), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 287.32, ALogP 1.26, HBA 5, HBD 3, PSA 103.7, QED 0.71
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccc(N(C)C)cc3)oc(=O)c12
InChIKey: ACUHSEBYDADXGR-RSPDNQDQSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P24433
Assay: Inhibitory activity against Varicella Zoster Virus (VZV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 383.47, ALogP 3.51, HBA 6, HBD 1, PSA 75.44, QED 0.68
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccc(C=O)cc3)oc(=O)c12
InChIKey: SKAVJECRXZJIAF-GUOLPTJISA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P24433
Assay: Inhibitory activity against Varicella Zoster Virus (VZV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 368.41, ALogP 3.26, HBA 6, HBD 1, PSA 89.27, QED 0.55
Compound (SMILES): COc1ccc2cc(CC3CC3)cc(CCNC(C)=O)c2c1
InChIKey: DNKJZNULHOPSPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in CHO cells after 60 mins
Measurement: Ki = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 297.4, ALogP 3.48, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc(C(c2c(O)oc3c(c2=O)CCCCCC3)C2CC2)c1
InChIKey: BSKSZNRKTWCHMH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Antiviral activity against HIV-I infected H9 cells
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 458.56, ALogP 6.19, HBA 4, HBD 3, PSA 91.57, QED 0.43
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cccnc4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: PGZHLBSGHYGFOZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells stably expressing gonadotropin-releasing hormone receptor.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 531.06, ALogP 6.44, HBA 6, HBD 3, PSA 96.37, QED 0.25
Compound (SMILES): CCCC(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIKey: HSTMXQZXKCTWOS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Antiviral activity against HIV-I infected H9 cells
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 409.53, ALogP 5.28, HBA 4, HBD 2, PSA 79.54, QED 0.68
Compound (SMILES): CCCC1CCCCCCc2c1oc(O)c(C(c1ccccc1)C1CC1)c2=O
InChIKey: QJNDYLJONRXWLQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Antiviral activity against HIV-I infected H9 cells
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 380.53, ALogP 6.28, HBA 3, HBD 1, PSA 50.44, QED 0.66
Compound (SMILES): Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(N)nc1
InChIKey: OMRMVFNHGSWDAM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin was determined
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 392.46, ALogP 1.5, HBA 7, HBD 3, PSA 114.93, QED 0.54
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)OCCC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: YDPQWZARWLMAFJ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity against angiotensin II (AT2) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rat mid brain AT2 receptor preparation
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 736.68, ALogP 7.48, HBA 9, HBD 2, PSA 141.39, QED 0.13
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cc(C)nc(C)n4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: MJTOCFTZSKTFHF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells stably expressing gonadotropin-releasing hormone receptor.
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 560.1, ALogP 6.45, HBA 7, HBD 3, PSA 109.26, QED 0.24
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cnsn4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: CXGGFFZXJPSPGF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells stably expressing gonadotropin-releasing hormone receptor.
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 538.07, ALogP 5.89, HBA 8, HBD 3, PSA 109.26, QED 0.27
Compound (SMILES): C[C@H]1CN(Cc2cc3ccccc3o2)CC[C@@]1(C)c1cccc(C(N)=O)c1
InChIKey: ZNBUYPLGEXQQGG-QMHKHESXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human kappa opioid receptor by [3H]diprenorphine displacement.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 362.47, ALogP 4.33, HBA 3, HBD 1, PSA 59.47, QED 0.75
Compound (SMILES): C[C@H]1CN(CC2CC2)CC[C@@]1(C)c1cccc(C(N)=O)c1
InChIKey: YDENFHQAXSZOKS-SCLBCKFNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human kappa opioid receptor by [3H]diprenorphine displacement.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 286.42, ALogP 2.8, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)CC[C@@]1(C)c1cccc(CO)c1
InChIKey: KUPRSXQYRVHMQY-PGRDOPGGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human kappa opioid receptor by [3H]diprenorphine displacement.
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 323.48, ALogP 4.02, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): C[S+]([O-])c1ccc(C(Nc2cccnc2)C(=O)c2ccc(F)cc2)cc1
InChIKey: CNYVDGNVBLSXLF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human Prostaglandin G/H synthase 2 in sf-9 cells by spectrophotometric method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 368.43, ALogP 3.99, HBA 4, HBD 1, PSA 65.05, QED 0.53
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3cccc(Cl)c3)oc(=O)c12
InChIKey: XMZZUCYPEIYYRF-MLRMMBSGSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P24433
Assay: Inhibitory activity against Varicella Zoster Virus (VZV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 374.85, ALogP 4.1, HBA 5, HBD 1, PSA 72.2, QED 0.7
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3c(Cl)cccc3Cl)oc(=O)c12
InChIKey: FSPQNQOLUFXHQW-FGEFZZPRSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P24433
Assay: Inhibitory activity against Varicella Zoster Virus (VZV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 409.29, ALogP 4.76, HBA 5, HBD 1, PSA 72.2, QED 0.63
Compound (SMILES): CNCCC(Oc1cccc2ccccc12)c1cccc(C)c1
InChIKey: CGAIDLFOIWNVLO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine (NE) transporter
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 305.42, ALogP 4.88, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): COC1Cc2ccccc2C2(CCN(CCc3ccccc3)CC2)O1
InChIKey: BTBOOSJKGKNIKI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Sigma opioid receptor type 2 affinity in rat liver by employing [3H]ditolylguanidine as radioligand
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 337.46, ALogP 3.77, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CCOc1ccccc1/C=C/C(=O)N[C@@H](C)c1nc2scc(C)c2c(=O)o1
InChIKey: NKYVPCIKIRFRSG-LXKVQUBZSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P24433
Assay: Inhibitory activity against Varicella Zoster Virus (VZV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 384.46, ALogP 3.85, HBA 6, HBD 1, PSA 81.43, QED 0.65
Compound (SMILES): Cc1ccccc1/C=C/C(=O)N[C@@H](C)c1nc2scc(C)c2c(=O)o1
InChIKey: HTHFREMZBWDQCF-XEHSLEBBSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P24433
Assay: Inhibitory activity against Varicella Zoster Virus (VZV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 354.43, ALogP 3.76, HBA 5, HBD 1, PSA 72.2, QED 0.72
Compound (SMILES): COc1ccc(CCN(C)C2CCCC(C(C#N)(c3ccc(OC)c(OC)c3)C(C)C)C2)cc1OC
InChIKey: GGMRORCMNUZGCM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of (-)-[3H]- D-888 binding to L-type calcium channels in kitten heart ventricle membranes
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 494.68, ALogP 5.87, HBA 6, HBD 0, PSA 63.95, QED 0.39
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3cc(S(=O)(=O)C(F)F)ccc3s2)cc1
InChIKey: RHEUOECXBAKPTK-XVYJZYCRSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Potency against human cytomegalovirus protease in HCMV pNA assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 645.75, ALogP 5.06, HBA 7, HBD 1, PSA 119.99, QED 0.4
Compound (SMILES): CNCCC(Oc1cccc2ccccc12)c1ccc(C)cc1
InChIKey: BBPHSCYBCPQBRH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine (NE) transporter
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 305.42, ALogP 4.88, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): CNCCC(Oc1cccc2ccccc12)c1ccccc1C
InChIKey: ABARJWHHNCOEQT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine (NE) transporter
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 305.42, ALogP 4.88, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): COC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: POOPPNNSPMKABZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Sigma opioid receptor type 2 affinity in rat liver by employing [3H]ditolylguanidine as radioligand
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 323.44, ALogP 3.72, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(CN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2
InChIKey: KPZQRBACZSLMPH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: DRUGMATRIX: Adenosine A3 radioligand binding (ligand: AB-MECA)
Measurement: Ki = 6077 nM (pChEMBL 5.21999979019165)
Descriptors: MW 520.72, ALogP 4.21, HBA 8, HBD 1, PSA 68.2, QED 0.63
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3c(F)cccc3F)oc(=O)c12
InChIKey: HFBNSXQEZGUXGE-FGEFZZPRSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P24433
Assay: Inhibitory activity against Varicella Zoster Virus (VZV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 376.38, ALogP 3.73, HBA 5, HBD 1, PSA 72.2, QED 0.7
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NC(C)(C)Cc2ccccc2)c1=O
InChIKey: GFWVZRBBUJMRSI-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin was determined
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 434.54, ALogP 2.59, HBA 7, HBD 3, PSA 114.93, QED 0.5
Compound (SMILES): COc1ccc2sc(N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(C(C)C)cc3)nc2c1
InChIKey: VOJYJZGUVCOBFD-ZMSGJQCASA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Potency against human cytomegalovirus protease in HCMV pNA assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 561.71, ALogP 5.08, HBA 6, HBD 1, PSA 95.08, QED 0.47
Compound (SMILES): CNCCC(Oc1cccc2ccccc12)c1nccs1
InChIKey: DCTIZVFKPUZNEA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine (NE) transporter
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 298.41, ALogP 4.03, HBA 4, HBD 1, PSA 34.15, QED 0.75
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(N[C@@H](C)Cc2ccccc2)c1=O
InChIKey: CSUUJQTUQNIXIU-HNNXBMFYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin was determined
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 420.52, ALogP 2.2, HBA 7, HBD 3, PSA 114.93, QED 0.51
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ccncn4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: MFANLYVPLJWIPP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells stably expressing gonadotropin-releasing hormone receptor.
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 532.04, ALogP 5.83, HBA 7, HBD 3, PSA 109.26, QED 0.28
Compound (SMILES): COc1c[nH]c2ncc(CCNC(C)=O)c-2c1
InChIKey: COGBYVKHQGKYBA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 233.27, ALogP 1.2, HBA 3, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(N[C@H](C)Cc2ccccc2)c1=O
InChIKey: CSUUJQTUQNIXIU-OAHLLOKOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin was determined
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 420.52, ALogP 2.2, HBA 7, HBD 3, PSA 114.93, QED 0.51
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(OC)cc2OC)c(OC)c1
InChIKey: SSDJNESHQBSBBC-UXBLZVDNSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.36, ALogP 3.62, HBA 5, HBD 0, PSA 53.99, QED 0.57
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)CC[C@@]1(C)c1cccc(C(N)=O)c1
InChIKey: KWKRFFSOCHKOSI-HTAPYJJXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human kappa opioid receptor by [3H]diprenorphine displacement.
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 336.48, ALogP 3.63, HBA 2, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): CNCCC(Oc1cccc2ccccc12)c1ccco1
InChIKey: GOZODOHXYHQNFU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine (NE) transporter
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 281.36, ALogP 4.16, HBA 3, HBD 1, PSA 34.4, QED 0.74
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3cccnc3s2)cc1
InChIKey: HAASVDOAMZVHJP-KEIZBESESA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Potency against human cytomegalovirus protease in HCMV pNA assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 532.67, ALogP 4.46, HBA 6, HBD 1, PSA 98.74, QED 0.53
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(CCC(c1ccccc1)c1ccccc1)C2
InChIKey: CLBREHDDXLKGOB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibitory effect against T cell protein tyrosine phosphatase (TC-PTP) using p-nitrophenyl phosphate as substrate at pH 7.0
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 464.54, ALogP 4.05, HBA 5, HBD 3, PSA 106.94, QED 0.46
Compound (SMILES): CNCCC(Oc1cccc2ccccc12)c1cccc(C(F)(F)F)c1
InChIKey: NRBVOOUZUSJEKA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine (NE) transporter
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 359.39, ALogP 5.59, HBA 2, HBD 1, PSA 21.26, QED 0.62
Compound (SMILES): CCCC(C)(COC(N)=O)COC(=O)NC(C)C
InChIKey: OFZCIYFFPZCNJE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.33, ALogP 2.02, HBA 4, HBD 2, PSA 90.65, QED 0.73
Compound (SMILES): COc1ccc2nc(N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(C(C)C)cc3)sc2n1
InChIKey: CHMFMINHSDVAEL-WLZNGNGHSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Potency against human cytomegalovirus protease in HCMV pNA assay
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 562.7, ALogP 4.47, HBA 7, HBD 1, PSA 107.97, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CSCC1C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: GTFAYBYNVBFSTA-ADUPEVMXSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro Enzyme Inhibitory activity measured against Trypsin
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 520.66, ALogP 0.76, HBA 7, HBD 4, PSA 169.21, QED 0.14
Compound (SMILES): O=C(O)C(=O)Nc1ccccc1C(=O)O
InChIKey: QBYNNSFEMMNINN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 209.16, ALogP 0.41, HBA 3, HBD 3, PSA 103.7, QED 0.61
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)c(OC)c1
InChIKey: SIPIMPITDGVGQS-BJMVGYQFSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by fluorimetry
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 302.76, ALogP 4.25, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nccs2)cc1
InChIKey: KYYUTAKLMZOFJH-LRGNLBRXSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Potency against human cytomegalovirus protease in HCMV pNA assay
Measurement: Ki = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 481.62, ALogP 3.92, HBA 5, HBD 1, PSA 85.85, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIKey: DSHYGKAKVRNSRB-QSAPEBAKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Antiviral activity against HIV-I infected H9 cells
Measurement: IC50 = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 576.69, ALogP 5.34, HBA 7, HBD 4, PSA 146.55, QED 0.28
Compound (SMILES): Nc1ccccc1Nc1c2ccc(NC(=O)CCN3CCCC3)cc2nc2cc(NC(=O)CCN3CCCC3)ccc12
InChIKey: NHRMPDKSXMUOQJ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 565.72, ALogP 5.56, HBA 7, HBD 4, PSA 115.62, QED 0.15
Compound (SMILES): O=C(O)C(=O)Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)O
InChIKey: TWCXESMTCZCHJY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibitory effect against human protein-tyrosine phosphatase alpha (PTPalpha), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 325.73, ALogP 2.79, HBA 4, HBD 3, PSA 103.7, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: PUSXAFWVXFYXRA-BZSNNMDCSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro Enzyme Inhibitory activity measured against Trypsin
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 504.59, ALogP 0.35, HBA 6, HBD 5, PSA 189.44, QED 0.16
Compound (SMILES): CC(=O)OCC(=O)N1C(=O)[C@@H](C)[C@H]2C(C(=O)OCc3ccccc3)CC[C@@H]21
InChIKey: YXLUQTGVMFPKKJ-KEHQXNKLSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against Protease
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 373.41, ALogP 1.69, HBA 6, HBD 0, PSA 89.98, QED 0.73
Compound (SMILES): COc1ccc(CCNC2CCCC(C(C#N)(c3ccc(OC)c(OC)c3)C(C)C)C2)cc1OC
InChIKey: DUNPNGZZOYBONZ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of (-)-[3H]- D-888 binding to L-type calcium channels in kitten heart ventricle membranes
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 480.65, ALogP 5.53, HBA 6, HBD 1, PSA 72.74, QED 0.46
Compound (SMILES): O=C(O)C(=O)Nc1cc2[nH]ccc2cc1C(=O)O
InChIKey: AHWMERGBWWROMM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of PTPRB
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 248.19, ALogP 0.89, HBA 3, HBD 4, PSA 119.49, QED 0.59
Compound (SMILES): CC(C)Cc1ccc(-c2cc(NC(=O)C(=O)O)c(C(=O)O)s2)cc1
InChIKey: CBJMZUHIPHEMBH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibitory effect against human protein-tyrosine phosphatase alpha (PTPalpha), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 347.39, ALogP 3.33, HBA 4, HBD 3, PSA 103.7, QED 0.72
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(CCc1ccc(-c3ccccc3)cc1)C2
InChIKey: OZDQHYCOGCUVHI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of T cell protein tyrosine phosphatase (TC-PTP) at pH 7.0
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 450.52, ALogP 3.74, HBA 5, HBD 3, PSA 106.94, QED 0.49
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3ccc(CO)cc3s2)cc1
InChIKey: GNRQHNOSFCMCFD-ZMSGJQCASA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Potency against human cytomegalovirus protease in HCMV pNA assay
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 561.71, ALogP 4.56, HBA 6, HBD 2, PSA 106.08, QED 0.48
Compound (SMILES): O=C(O)C(=O)Nc1ccc(I)cc1C(=O)O
InChIKey: SHSWHSQPJKMCPN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibitory effect against human protein-tyrosine phosphatase alpha (PTPalpha), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 335.05, ALogP 1.01, HBA 3, HBD 3, PSA 103.7, QED 0.55
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(Cc1ccccn1)C2
InChIKey: RYJQIVLCRVQLAY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant Protein-tyrosine phosphatase 1B.
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 361.38, ALogP 1.42, HBA 6, HBD 3, PSA 119.83, QED 0.7
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(Cc1ccc3ccccc3c1)C2
InChIKey: JWORINCXTMNUAT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibitory effect against inhibitory effect against T cell protein tyrosine phosphatase (TC-PTP) using p-nitrophenyl phosphate as substrate at pH 7.0
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 410.45, ALogP 3.18, HBA 5, HBD 3, PSA 106.94, QED 0.57
Compound (SMILES): O=C(O)COc1ccc(-c2cc(NC(=O)C(=O)O)c(C(=O)O)s2)cc1
InChIKey: DSHXXRDRZCJYQW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibitory effect against protein-tyrosine phosphatase Lar, using p-nitrophenyl phosphate as substrate at pH 5.5.
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 365.32, ALogP 1.6, HBA 6, HBD 4, PSA 150.23, QED 0.56
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2c(Nc3ccccc3)c3cc(NC(=O)CCN4CCCC4)ccc3nc2c1
InChIKey: ZNKVPVOXPBSQNP-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: EC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 550.71, ALogP 5.98, HBA 6, HBD 3, PSA 89.6, QED 0.21
Compound (SMILES): Nc1ccccc1Nc1c2ccc(NC(=O)CCN3CCCC3)cc2nc2ccc(NC(=O)CCN3CCCC3)cc12
InChIKey: KOHPNGIGRYIEPJ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 565.72, ALogP 5.56, HBA 7, HBD 4, PSA 115.62, QED 0.15
Compound (SMILES): COc1cccc(CN2CCc3c(sc(NC(=O)C(=O)O)c3C(=O)O)C2)c1
InChIKey: CEOJCMQCQZMARJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant Protein-tyrosine phosphatase 1B.
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 390.42, ALogP 2.04, HBA 6, HBD 3, PSA 116.17, QED 0.67
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)C2CC2)cc1
InChIKey: GXMSRBAIJDKESQ-IRNNPGBSSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Potency against human cytomegalovirus protease in HCMV pNA assay
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 487.62, ALogP 2.35, HBA 5, HBD 0, PSA 95.07, QED 0.59
Compound (SMILES): CCC1(c2cccc(C)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: VCKVLWJRJQKJIE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution L100I
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 317.39, ALogP 4.67, HBA 3, HBD 0, PSA 31.23, QED 0.69
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)[C@@H]2[C@H](C)[C@@H]2C)cc1
InChIKey: JAKUIQCTPLJMHE-XJYWMWMZSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Potency against human cytomegalovirus protease in HCMV pNA assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 494.64, ALogP 3.68, HBA 4, HBD 1, PSA 90.03, QED 0.65
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(C)cc2)cc1
InChIKey: QSTYRJCRRHXXQH-KPKJPENVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 252.31, ALogP 3.9, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccccc1
InChIKey: GRHRCQRYZFILJK-OKZBNKHCSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro Enzyme Inhibitory activity measured against Trypsin
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 474.56, ALogP 0.59, HBA 6, HBD 4, PSA 169.21, QED 0.17
Compound (SMILES): CCC1(c2cccc(C)c2)Oc2cccnc2-n2cccc2C1=O
InChIKey: HIVYLOYDYNAIIV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution L100I
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 318.38, ALogP 4.06, HBA 4, HBD 0, PSA 44.12, QED 0.72
Compound (SMILES): CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN.CS(=O)(=O)O
InChIKey: IDDIJAWJANBQLJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 560.69, ALogP 0.92, HBA 9, HBD 6, PSA 205.84, QED 0.06
Compound (SMILES): CC(=O)N[C@@](C)(C(=O)N1CC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccccc1
InChIKey: ZWKSSXGHRSZDSR-XGHQBKJUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro Enzyme Inhibitory activity measured against Trypsin
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 430.51, ALogP -0.62, HBA 5, HBD 4, PSA 159.98, QED 0.17
Compound (SMILES): CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
InChIKey: VRXFDHAGFYWGHT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using phenyl-piperazinyl-methyl-benzyl-resofurin as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.82, ALogP 4.45, HBA 4, HBD 3, PSA 57.18, QED 0.61
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)oc(=O)c12
InChIKey: RELLEYKKPPXWBI-BWNDKRECSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P24433
Assay: Inhibitory activity against Varicella Zoster Virus (VZV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 385.4, ALogP 3.36, HBA 7, HBD 1, PSA 115.34, QED 0.41
Compound (SMILES): Nc1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3ccc(NC(=O)CCN4CCCC4)cc23)cc1
InChIKey: IHUXQPBXHKKVJC-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 565.72, ALogP 5.56, HBA 7, HBD 4, PSA 115.62, QED 0.15
Compound (SMILES): CSc1cccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)c1
InChIKey: UIGJUBXBKNCIIG-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 596.8, ALogP 6.7, HBA 7, HBD 3, PSA 89.6, QED 0.13
Compound (SMILES): CSc1ccccc1Nc1c2ccc(NC(=O)CCN3CCCC3)cc2nc2cc(NC(=O)CCN3CCCC3)ccc12
InChIKey: YBLQZFLNLALBCW-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 596.8, ALogP 6.7, HBA 7, HBD 3, PSA 89.6, QED 0.13
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2c(Nc3ccc(F)cc3)c3ccc(NC(=O)CCN4CCCC4)cc3nc2c1
InChIKey: LQGJGUQFBRHVRA-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 568.7, ALogP 6.12, HBA 6, HBD 3, PSA 89.6, QED 0.2
Compound (SMILES): CCCOc1ccc(C(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)C2CC2)cc1
InChIKey: SQMISRFUDDTPPL-IRNNPGBSSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Potency against human cytomegalovirus protease in HCMV pNA assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 467.57, ALogP 2.46, HBA 5, HBD 0, PSA 87.23, QED 0.6
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1
InChIKey: VAXLEWGXMBDXEN-NYYWCZLTSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 306.28, ALogP 4.61, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): O=C(Nc1cccc(C(c2c(O)oc3c(c2=O)CCCCCC3)C2CC2)c1)c1ccccc1
InChIKey: NJRIKWLMZQREMF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Antiviral activity against HIV-I infected H9 cells
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 443.54, ALogP 5.8, HBA 4, HBD 2, PSA 79.54, QED 0.52
Compound (SMILES): Nc1cccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3ccc(NC(=O)CCN4CCCC4)cc23)c1
InChIKey: IHNXUOPRGAZXTO-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 565.72, ALogP 5.56, HBA 7, HBD 4, PSA 115.62, QED 0.15
Compound (SMILES): CN(C)c1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3ccc(NC(=O)CCN4CCCC4)cc23)cc1
InChIKey: IRDQGCHNDFZCAF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 593.78, ALogP 6.05, HBA 7, HBD 3, PSA 92.84, QED 0.18
Compound (SMILES): CNCCC(Oc1cccc2ccccc12)c1cccc(Br)c1
InChIKey: UKLJVQPVIADCAE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine (NE) transporter
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 370.29, ALogP 5.33, HBA 2, HBD 1, PSA 21.26, QED 0.63
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)c3ccccc3)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: BBNLIOWRWDAPAV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity against angiotensin II (AT2) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rat mid brain AT2 receptor preparation
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 754.7, ALogP 7.77, HBA 8, HBD 2, PSA 132.16, QED 0.13
Compound (SMILES): Cc1cc(/C=C/C(=O)N[C@@H](C)c2nc3scc(C)c3c(=O)o2)c(C)s1
InChIKey: XYAGSYNVZNLSBJ-QRGHLMKCSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P24433
Assay: Inhibitory activity against Varicella Zoster Virus (VZV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 374.49, ALogP 4.13, HBA 6, HBD 1, PSA 72.2, QED 0.7
Compound (SMILES): CCCCc1nn(-c2cc(NCCC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: QPOUSFRKZLMFNP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity against angiotensin II (AT2) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rat mid brain AT2 receptor preparation
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 692.67, ALogP 7.34, HBA 8, HBD 2, PSA 115.09, QED 0.13