lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCCOc1ccc(Cl)cc1)CC(=O)NO)C(=O)NCCCN1CCOCC1
InChIKey: REPZHAUIJREHGP-HYBUGGRVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory potency against human stromelysin, MMP-3
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 555.12, ALogP 2.77, HBA 7, HBD 4, PSA 129.23, QED 0.15
Compound (SMILES): O=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2cccs2)nn1CC1CCCCC1
InChIKey: ZZCOFDUTPGOQFG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro binding affinity to endothelin B receptor in rat cerebellum
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 458.97, ALogP 5.86, HBA 6, HBD 1, PSA 73.58, QED 0.5
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CCSSC[C@H](C(=O)N(C)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: RQQSHNHZXQEALC-HUYCAUCESA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Bos taurus
UniProt: P48044
Assay: Inhibition of radioligand [3H]AVP binding to V2 receptor in bovine kidney inner medulla membrane
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1037.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSSC[C@H](C(=O)N(C)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: AHPJHINJSVAOQZ-BITIFUIXSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Bos taurus
UniProt: P48044
Assay: Inhibition of radioligand [3H]AVP binding to V2 receptor in bovine kidney inner medulla membrane
Measurement: Kd = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 993.18, ALogP -4.78, HBA 14, HBD 12, PSA 417.68, QED 0.03
Compound (SMILES): CN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)C(=O)[C@@H]1CSSC2(CCCCC2)CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: UTJQBVZALNERNH-NGTAMTFRSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Bos taurus
UniProt: P48044
Assay: Inhibition of radioligand [3H]AVP binding to V2 receptor in bovine kidney inner medulla membrane
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1111.32
Compound (SMILES): CCCCc1ncc2n1C(c1ccc(-c3ccccc3-c3nn[nH]n3)cc1)CC=C2
InChIKey: ZTIFAZQCHPALCU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125-I]-labeled angiotensin II binding to AT1 receptor in rat uterine membranes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 396.5, ALogP 5.08, HBA 5, HBD 1, PSA 72.28, QED 0.49
Compound (SMILES): O=C(Nc1cnccn1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4cnccn4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: JIICMIOQFYIENG-JFDQHVTASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 748.84, ALogP 5.15, HBA 9, HBD 4, PSA 173.77, QED 0.13
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cn1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4ccc(C(F)(F)F)cn4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: HPZHVLWFMURXBI-VNXDFUDDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 882.86, ALogP 8.4, HBA 7, HBD 4, PSA 147.99, QED 0.09
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2
InChIKey: FUBVWMNBEHXPSU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.53, ALogP 4.11, HBA 6, HBD 1, PSA 71.11, QED 0.77
Compound (SMILES): O=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2cccs2)nn1CC1CCC(C(=O)O)CC1
InChIKey: KSIHPRUDZJTSSQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro binding affinity to endothelin B receptor in rat cerebellum
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 502.98, ALogP 5.17, HBA 7, HBD 2, PSA 110.88, QED 0.46
Compound (SMILES): O=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2ccsc2)nn1CC1CCCCC1
InChIKey: MBXKGFDVGRYHPD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro binding affinity to endothelin B receptor in rat cerebellum
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 458.97, ALogP 5.86, HBA 6, HBD 1, PSA 73.58, QED 0.5
Compound (SMILES): Cc1cc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)nc(NCC2CCCO2)n1
InChIKey: QONHZAOUSLDLOE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 509.04, ALogP 5.94, HBA 8, HBD 3, PSA 101.06, QED 0.28
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC(=O)NCCc1ccccc1)CC(=O)NO
InChIKey: WSGLDBYEABEDRD-YADHBBJMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory potency against human stromelysin, MMP-3
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 482.58, ALogP 1.5, HBA 5, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCO)CC(=O)NO
InChIKey: URNQLXVLIBILTE-CABCVRRESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory potency against human stromelysin, MMP-3
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 365.43, ALogP 0.13, HBA 5, HBD 5, PSA 127.76, QED 0.22
Compound (SMILES): COc1ccc2c(c1)CC[C@H](NS(=O)(=O)CC1CCCCC1)C(=O)N2CC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: ANQYNAQJOLRLIT-JKWHCSCVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human enzyme thrombin
Measurement: IC50 = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 564.71, ALogP 0.64, HBA 7, HBD 5, PSA 178.15, QED 0.23
Compound (SMILES): Nc1cccc2c1C[C@@H](N1CCC(c3ccccc3)CC1)[C@H](O)C2
InChIKey: CELYMPNBUOGKMD-NHCUHLMSSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 322.45, ALogP 2.98, HBA 3, HBD 2, PSA 49.49, QED 0.84
Compound (SMILES): COc1ccc(Cn2nc(-c3ccccc3)c(Cc3cc4c(cc3Cl)OCO4)c2C(=O)O)c(OCC(=O)O)c1
InChIKey: GDUWPEWMOIVHCU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro binding affinity to endothelin B receptor in rat cerebellum
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 550.95, ALogP 4.74, HBA 8, HBD 2, PSA 129.34, QED 0.29
Compound (SMILES): CCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)c(C)nc3ccccc23)cc1
InChIKey: YBVMIUSZGJGLEL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity against AT1 receptor assessed as inhibition of Ang2-induced rabbit aortic strip contraction
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 464.57, ALogP 6.27, HBA 5, HBD 1, PSA 80.9, QED 0.32
Compound (SMILES): c1ccc(C2(c3ccccc3)CC2C2=NCCN2)cc1
InChIKey: IPOBOOXFSRWSHL-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel measured using whole-cell patch clamp in guinea pig ventricular myocytes
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 262.36, ALogP 2.99, HBA 2, HBD 1, PSA 24.39, QED 0.9
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCCO)CC(=O)NO
InChIKey: HCELOWJRPJWTPO-CVEARBPZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory potency against human stromelysin, MMP-3
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 379.46, ALogP 0.52, HBA 5, HBD 5, PSA 127.76, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: NJCZWMGWYONMBK-DTQZHFBISA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Effective concentration against Endothelin B receptor from rat cerebellum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 805.93, ALogP 1.55, HBA 8, HBD 9, PSA 264.99, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: PBVZCMVAAPBADM-LXXNTRSASA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Effective concentration against Endothelin B receptor from rat cerebellum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 863.03, ALogP 1.66, HBA 9, HBD 10, PSA 291.01, QED 0.05
Compound (SMILES): O=C(CCc1ccccc1-c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)NS(=O)(=O)c1cccs1
InChIKey: IHDDFUGREPFYGD-XNTDXEJSSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity at human Prostanoid EP2 receptor.
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 559.11, ALogP 7.22, HBA 5, HBD 1, PSA 76.13, QED 0.22
Compound (SMILES): Cc1cccc(OCCCOc2ccc(-c3ccccc3CCC(=O)NS(=O)(=O)c3cccs3)cc2)c1
InChIKey: MBDRVYQWSDVANF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity at human Prostanoid EP2 receptor.
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 535.69, ALogP 6.01, HBA 6, HBD 1, PSA 81.7, QED 0.22
Compound (SMILES): CCCNC(=O)CCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: JNFMXXAZBVSNRC-SJORKVTESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory potency against human stromelysin, MMP-3
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 420.51, ALogP 0.67, HBA 5, HBD 5, PSA 136.63, QED 0.24
Compound (SMILES): COc1ccc(-c2nn(CC3CCCCC3)c(C(=O)O)c2Cc2cc3c(cc2Cl)OCO3)cc1
InChIKey: RMWPSJXRIZVXFS-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro binding affinity to endothelin B receptor in rat cerebellum
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 482.96, ALogP 5.81, HBA 6, HBD 1, PSA 82.81, QED 0.46
Compound (SMILES): O=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2cccnc2)nn1CC1CCCCC1
InChIKey: TVAKORWNEAPJFV-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro binding affinity to endothelin B receptor in rat cerebellum
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 453.93, ALogP 5.2, HBA 6, HBD 1, PSA 86.47, QED 0.55
Compound (SMILES): O=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2ccccn2)nn1CC1CCCCC1
InChIKey: MDXRTAJOTSWYIC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro binding affinity to endothelin B receptor in rat cerebellum
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 453.93, ALogP 5.2, HBA 6, HBD 1, PSA 86.47, QED 0.55
Compound (SMILES): C1=C(c2ccccc2)CC[C@H](CCN2CCN(c3ccccn3)CC2)C1
InChIKey: MQHGACGPMGUHSJ-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro agonist binding affinity was determined by displacing the [3H]N-propylnorapomorphine ([3H]NPA) in rat striatal Dopamine receptor D2
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 347.51, ALogP 4.48, HBA 3, HBD 0, PSA 19.37, QED 0.79
Compound (SMILES): c1ccc(N2CCN(CC[C@H]3CC[C@H](c4c[nH]c5ccccc54)CC3)CC2)nc1
InChIKey: WKRNNVUISXJKDT-MEMLXQNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined in vitro on rat striatum using [3H]N-propylnorapomorphine against Dopamine receptor D2
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 388.56, ALogP 5.05, HBA 3, HBD 1, PSA 35.16, QED 0.66
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC(=O)O)CC(=O)NO
InChIKey: NBDGYUOAVSOSOD-KGLIPLIRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory potency against human stromelysin, MMP-3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 379.41, ALogP 0.23, HBA 5, HBD 5, PSA 144.83, QED 0.27
Compound (SMILES): CCOC(=O)c1sc(SCc2ccccc2)c2c1CCCC2=O
InChIKey: HHGLCIVVJISXCA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for HA-tagged mutant human Adenosine A2A receptor (H250N) using [3H]-CGS-21,680 as radioligand expressed in COS-7 cells
Measurement: Ki = 54300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 346.47, ALogP 4.74, HBA 5, HBD 0, PSA 43.37, QED 0.58
Compound (SMILES): CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21
InChIKey: QIALRBLEEWJACW-INIZCTEOSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.33, ALogP 3.06, HBA 3, HBD 1, PSA 72.63, QED 0.82
Compound (SMILES): CCCCn1nc2n(c1=O)C(c1ccc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc1)CCC2CCC
InChIKey: MPYCVEWFGYJCIK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125-I]-labeled angiotensin II from Angiotensin II receptor, type 1 of rat uterine membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 699.9, ALogP 9.27, HBA 8, HBD 0, PSA 83.42, QED 0.12
Compound (SMILES): O=C1C=C(O)C(=O)C(c2c[nH]c3cccc(Cl)c23)=C1O
InChIKey: RLWGVIKCZFZJLR-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Eight point inhibitory concentration against Cell division cycle 25B was determined
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 289.67, ALogP 2.68, HBA 4, HBD 3, PSA 90.39, QED 0.7
Compound (SMILES): NC1=Nc2c(ccc(F)c2F)[C@H]2CCC[C@@H]12
InChIKey: CXBOTECYGADDIW-HTRCEHHLSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of inducible nitric oxide synthase.
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 222.24, ALogP 2.85, HBA 2, HBD 1, PSA 38.38, QED 0.72
Compound (SMILES): NC1=Nc2c(F)cccc2[C@H]2CCC[C@@H]12
InChIKey: SUFZLMUEGUJHMD-VXNVDRBHSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of inducible nitric oxide synthase.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 204.25, ALogP 2.71, HBA 2, HBD 1, PSA 38.38, QED 0.69
Compound (SMILES): Cc1cc(NC(=O)Nc2ccccc2)n(-c2ccccc2)n1
InChIKey: KJTYQAYFNWYLFE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.34, ALogP 3.82, HBA 3, HBD 2, PSA 58.95, QED 0.77
Compound (SMILES): COc1ccc2c(c1)N=C(N)[C@@H]1CCC[C@H]21
InChIKey: QMFPTHVBZVFIAF-MWLCHTKSSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of inducible nitric oxide synthase.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 216.28, ALogP 2.58, HBA 3, HBD 1, PSA 47.61, QED 0.78
Compound (SMILES): CCCOc1ccc(-c2[nH]c(-c3ccc(Cl)cc3)nc2-c2ccncc2)c(OCCC)c1
InChIKey: ZFXJKZPUDLCSGS-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human glucagon receptor expressed in CHO cell membranes by radioligand displacement assay
Measurement: IC50 = 2404.36 nM (pChEMBL 5.619999885559082)
Descriptors: MW 447.97, ALogP 7.04, HBA 4, HBD 1, PSA 60.03, QED 0.3
Compound (SMILES): Cc1ccsc1/C=C/C(=O)c1ccccn1
InChIKey: XAOXFTNWPLQFDF-AATRIKPKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibitory activity against murine lipoxygenase-2.
Measurement: IC50 = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 229.3, ALogP 3.35, HBA 3, HBD 0, PSA 29.96, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccccn1)c1ccco1
InChIKey: MZNSPBQAXMYNKW-VOTSOKGWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibitory activity against murine lipoxygenase-2.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 199.21, ALogP 2.57, HBA 3, HBD 0, PSA 43.1, QED 0.56
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2cccc(F)c2)c1
InChIKey: XIHSMJLUOGBNQP-NVQSTNCTSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory activity against dihydrofolate reductase DHFR in Mycobacterium avium
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 485.95, ALogP 4.73, HBA 8, HBD 2, PSA 132.08, QED 0.25
Compound (SMILES): CCC(=O)C1C2CCC(CC1c1ccc(C(C)C)cc1)N2
InChIKey: CANHDSFHJWZGEY-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxatine from Norepinephrine transporter of rat forebrain membrane
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 285.43, ALogP 4.01, HBA 2, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): O=C(/C=C/c1ccco1)c1ccco1
InChIKey: CJSUJEFIWCHVLJ-AATRIKPKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibitory activity against murine lipoxygenase-2.
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 188.18, ALogP 2.77, HBA 3, HBD 0, PSA 43.35, QED 0.55
Compound (SMILES): I/C=C\CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: MVOKEKQSURFUIZ-GHXNOFRVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Norepinephrine transporter activity was determined by the ability of compound to inhibit the neurotransmitter norepinephrine-NE reuptake system using [3H]norepinephrine as radioligand
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 462.38, ALogP 4.36, HBA 3, HBD 0, PSA 15.71, QED 0.54
Compound (SMILES): CCC(=O)C1C2CCC(CC1c1ccc(C(CC)CC)cc1)N2
InChIKey: XRABBHXHIQAWAC-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxatine from Norepinephrine transporter of rat forebrain membrane
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 313.49, ALogP 4.79, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccco1)c1cccs1
InChIKey: VSMJEICCLQDYQR-AATRIKPKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibitory activity against murine lipoxygenase-2.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 204.25, ALogP 3.24, HBA 3, HBD 0, PSA 30.21, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccsc1)c1cccs1
InChIKey: BLXLKHPDMGGTDQ-ONEGZZNKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibitory activity against murine lipoxygenase-2.
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 220.32, ALogP 3.71, HBA 3, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): O=C(/C=C/c1cccs1)c1ccccc1
InChIKey: VLDDOTFTMZJIEM-CMDGGOBGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibitory activity against murine lipoxygenase-2.
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 214.29, ALogP 3.64, HBA 2, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: QGXBDMJGAMFCBF-BNSUEQOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: The ability to inhibit the Type-3 17-beta- hydroxysteroid dehydrogenase activity in transfected human embryonic kidney (HEK)-293 cells experiment 3
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 290.45, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): I/C=C/CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: MVOKEKQSURFUIZ-KPKJPENVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Norepinephrine transporter activity was determined by the ability of compound to inhibit the neurotransmitter norepinephrine-NE reuptake system using [3H]norepinephrine as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.38, ALogP 4.36, HBA 3, HBD 0, PSA 15.71, QED 0.54
Compound (SMILES): NC1=Nc2cc([N+](=O)[O-])ccc2[C@H]2CCC[C@@H]12
InChIKey: WQTRMDXJCJBMSG-PSASIEDQSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of inducible nitric oxide synthase.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 231.25, ALogP 2.48, HBA 4, HBD 1, PSA 81.52, QED 0.6
Compound (SMILES): NC1=Nc2ccccc2[C@H]2COC[C@@H]12
InChIKey: MYAOQNACYBVKOD-RKDXNWHRSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of inducible nitric oxide synthase.
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 188.23, ALogP 1.42, HBA 3, HBD 1, PSA 47.61, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)[C@H]1CCC[C@H]1C(N)=N2
InChIKey: BIFBTDYKRCRVRC-VHSXEESVSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of inducible nitric oxide synthase.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 200.28, ALogP 2.88, HBA 2, HBD 1, PSA 38.38, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccco1)c1ccccn1
InChIKey: XYESCZMPXGBLQS-VOTSOKGWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibitory activity against murine lipoxygenase-2.
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 199.21, ALogP 2.57, HBA 3, HBD 0, PSA 43.1, QED 0.56
Compound (SMILES): c1ccc(CCCNCCCNCCOC(c2ccccc2)c2ccccc2)cc1
InChIKey: RVOPIBKTACJLBU-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Norepinephrine transporter activity was determined by the ability of compound to inhibit the neurotransmitter norepinephrine-NE reuptake system using [3H]norepinephrine as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.58, ALogP 4.99, HBA 3, HBD 2, PSA 33.29, QED 0.37
Compound (SMILES): CN(CCCc1ccccc1)CCN(C)CCOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: DXNDRYLYGFMZSC-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Norepinephrine transporter activity was determined by the ability of compound to inhibit the neurotransmitter norepinephrine-NE reuptake system using [3H]norepinephrine as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.59, ALogP 5.57, HBA 3, HBD 0, PSA 15.71, QED 0.34
Compound (SMILES): Cc1oc(C2NCC(O)C2O)cc1C(=O)OC(C)C
InChIKey: WUHCEDIWTMBUQC-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory activity against alpha-L-Fucosidase of human placenta expressed as Ki
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 269.3, ALogP 0.52, HBA 6, HBD 3, PSA 91.93, QED 0.69
Compound (SMILES): Fc1ccc(C(OCCNCCNCCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: GXTFRBHYDBALAX-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Norepinephrine transporter activity was determined by the ability of compound to inhibit the neurotransmitter norepinephrine-NE reuptake system using [3H]norepinephrine as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.54, ALogP 4.88, HBA 3, HBD 2, PSA 33.29, QED 0.38
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2cccc(C)c2)c1
InChIKey: VNNVOYRMHLWWGK-NVQSTNCTSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory activity against dihydrofolate reductase DHFR in Mycobacterium avium
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 481.99, ALogP 4.9, HBA 8, HBD 2, PSA 132.08, QED 0.25
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCO)CCc2ccccc2)c1
InChIKey: RLEJHLSMYJWTRJ-ZQHSETAFSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory activity against dihydrofolate reductase DHFR in Mycobacterium avium
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 439.95, ALogP 4.06, HBA 7, HBD 3, PSA 126.01, QED 0.34
Compound (SMILES): COC(=O)c1cc(C2NCC(O)C2O)oc1C
InChIKey: PWMHDFWOBAXQDM-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory activity against alpha-L-Fucosidase of human placenta expressed as Ki
Measurement: Ki = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 241.24, ALogP -0.26, HBA 6, HBD 3, PSA 91.93, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccsc1)c1cccnc1
InChIKey: VLZKMLJXVJDPBY-ONEGZZNKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibitory activity against lipoxygenase-2 in mice
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 215.28, ALogP 3.04, HBA 3, HBD 0, PSA 29.96, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccco1)c1cccnc1
InChIKey: HTGZMQHTNOCVLZ-AATRIKPKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibitory activity against murine lipoxygenase-2.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 199.21, ALogP 2.57, HBA 3, HBD 0, PSA 43.1, QED 0.56
Compound (SMILES): O=C(/C=C/c1cccs1)c1ccccn1
InChIKey: SCYJTOXGAXKLKG-VOTSOKGWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibitory activity against murine lipoxygenase-2.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 215.28, ALogP 3.04, HBA 3, HBD 0, PSA 29.96, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccoc1)c1ccccn1
InChIKey: ZFRJFPQCEJIXOD-SNAWJCMRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibitory activity against murine lipoxygenase-2.
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 199.21, ALogP 2.57, HBA 3, HBD 0, PSA 43.1, QED 0.56
Compound (SMILES): NC1=Nc2cc(F)ccc2[C@H]2CCC[C@@H]12
InChIKey: NSWDXQMWPVCXFH-PSASIEDQSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of inducible nitric oxide synthase.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 204.25, ALogP 2.71, HBA 2, HBD 1, PSA 38.38, QED 0.69
Compound (SMILES): Cc1ccc2c(c1)N=C(N)[C@@H]1CCC[C@H]21
InChIKey: CROWINHTEQAOOL-MWLCHTKSSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of inducible nitric oxide synthase.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 200.28, ALogP 2.88, HBA 2, HBD 1, PSA 38.38, QED 0.69
Compound (SMILES): COc1ccc2c(c1)[C@H]1CCC[C@H]1C(N)=N2
InChIKey: AMRJLVLSJYMBDX-VHSXEESVSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of inducible nitric oxide synthase.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 216.28, ALogP 2.58, HBA 3, HBD 1, PSA 47.61, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCB(O)O
InChIKey: FFSNERICBHITBH-IUCAKERBSA-N
Target: Glutathionylspermidine synthase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P90518
Assay: Inhibition constant was evaluated against enzyme Glutathionylspermidine Synthetase wild-type enzyme
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 317.15
Compound (SMILES): N[C@@H](CCB(O)O)C(=O)O
InChIKey: KSYFGBKMRXVJSG-VKHMYHEASA-N
Target: Glutamyl-tRNA(Gln) amidotransferase subunit C (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P68890
Assay: In vitro inhibitory concentration against Glutaminase activity of bacterial Glu-tRNA-Gln aminotransferase (Glu-AdT)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 146.94
Compound (SMILES): O=C(/C=C/c1cccs1)c1cccs1
InChIKey: WCAGHDMFZMUUPQ-AATRIKPKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibitory activity against murine lipoxygenase-2.
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 220.32, ALogP 3.71, HBA 3, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): COS(C)(=O)=O
InChIKey: MBABOKRGFJTBAE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 110.13, ALogP -0.41, HBA 3, HBD 0, PSA 43.37, QED 0.43
Compound (SMILES): NC[C@H]1O[C@@H](c2ccccc2)Cc2c1ccc(O)c2O
InChIKey: SUHGRZPINGKYNV-HUUCEWRRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Binding affinity towards beta-1 adrenergic receptor using [3H]iodocyanopindolol as radioligand in competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 271.32, ALogP 2.41, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: DBPWSSGDRRHUNT-CEGNMAFCSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 330.47, ALogP 3.84, HBA 3, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): C=CCN(C)C[C@@H]1OC(C2CCCCC2)Cc2c1ccc(O)c2O
InChIKey: JJNYVWDKXCESON-GGYWPGCISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity using [3H]-spiperone radioligand competitive binding assay against dopamine receptor D2
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 331.46, ALogP 3.78, HBA 4, HBD 2, PSA 52.93, QED 0.64
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccc(F)cc2)c1
InChIKey: RNAPBKRIXYBLAL-NVQSTNCTSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory activity against dihydrofolate reductase DHFR in Mycobacterium avium
Measurement: IC50 = 7460 nM (pChEMBL 5.130000114440918)
Descriptors: MW 485.95, ALogP 4.73, HBA 8, HBD 2, PSA 132.08, QED 0.25
Compound (SMILES): CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC
InChIKey: PCTRYMLLRKWXGF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.39, ALogP 3.15, HBA 6, HBD 1, PSA 69.04, QED 0.63
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(SCCCO)n(Cc3cccc4ccccc34)cc21
InChIKey: URQVSIAMYVDWTE-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione from human MCT1 expressed in INS1 cell membrane
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 451.59, ALogP 3.83, HBA 7, HBD 1, PSA 69.16, QED 0.33
Compound (SMILES): CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21
InChIKey: NNJPGOLRFBJNIW-HNNXBMFYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 371.43, ALogP 2.95, HBA 6, HBD 1, PSA 66.02, QED 0.87
Compound (SMILES): COc1cccc(C2Cc3c(ccc(O)c3O)[C@H](CN)O2)c1
InChIKey: GKRQKKOXKDSLTJ-LYKKTTPLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity using [3H]-spiperone radioligand competitive binding assay against dopamine receptor D2
Measurement: Ki = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 301.34, ALogP 2.42, HBA 5, HBD 3, PSA 84.94, QED 0.76
Compound (SMILES): O=C(O)c1cc(=O)c2ccccc2o1
InChIKey: RVMGXWBCQGAWBR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 190.15, ALogP 1.49, HBA 3, HBD 1, PSA 67.51, QED 0.74
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: RKLMJYJBGYXOFV-PEAQOHSKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 624.74, ALogP 2.06, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): OCCCNC[C@@H]1OC(C2CCCCC2)Cc2c1ccc(O)c2O
InChIKey: CUYXSVNDDNBRBL-ZVAWYAOSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity using [3H]-spiperone radioligand competitive binding assay against dopamine receptor D2
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 335.44, ALogP 2.63, HBA 5, HBD 4, PSA 81.95, QED 0.47
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2cc(OC)cc(OC)c2)c1
InChIKey: KTHGNVBVZSCZCA-QNEJGDQOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory activity against dihydrofolate reductase DHFR in Mycobacterium avium
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 528.01, ALogP 4.61, HBA 10, HBD 2, PSA 150.54, QED 0.21
Compound (SMILES): C=C(C)c1ccc(C2CC3CCC(N3)C2C(=O)CC)cc1
InChIKey: MKXUKRGNCYWSRF-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxatine from Norepinephrine transporter of rat forebrain membrane
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 283.42, ALogP 3.92, HBA 2, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): C=C(C)c1ccc(C2CC3CCC(C2C(=O)CC)N3C)cc1
InChIKey: VVOZLVLHXLAANQ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxatine from Norepinephrine transporter of rat forebrain membrane
Measurement: Ki = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 297.44, ALogP 4.27, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccncc2)c1
InChIKey: QVZMTKPFUHBAMZ-QVIHXGFCSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory activity against dihydrofolate reductase DHFR in Mycobacterium avium
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 468.95, ALogP 3.98, HBA 9, HBD 2, PSA 144.97, QED 0.27
Compound (SMILES): NC[C@@H]1OC(CCc2ccccc2)Cc2c1ccc(O)c2O
InChIKey: KIARRRIAGXQGBT-RUINGEJQSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of Dopamine receptor D1 activity by functional cyclase assay using cell free homogenate of rat striatum
Measurement: EC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 299.37, ALogP 2.67, HBA 4, HBD 3, PSA 75.71, QED 0.76
Compound (SMILES): C#CCN(C)C[C@@H]1OC(C2CCCCC2)Cc2c1ccc(O)c2O
InChIKey: ORJBNDRHLGFVFW-GGYWPGCISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity using [3H]-spiperone radioligand competitive binding assay against dopamine receptor D2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 329.44, ALogP 3.23, HBA 4, HBD 2, PSA 52.93, QED 0.66
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccc(C)cc2)c1
InChIKey: KLISWJNSCMENKW-NVQSTNCTSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory activity against dihydrofolate reductase DHFR in Mycobacterium avium
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 481.99, ALogP 4.9, HBA 8, HBD 2, PSA 132.08, QED 0.25
Compound (SMILES): C=Cc1ccc(C2CC3CCC(N3)C2C(=O)CC)cc1
InChIKey: VFCJGOUGTYVWPT-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxatine from Norepinephrine transporter of rat forebrain membrane
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 269.39, ALogP 3.53, HBA 2, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): CNC[C@@H]1OC(C2CCCCC2)Cc2c1ccc(O)c2O
InChIKey: CQTDHZQZXNNVLA-LYKKTTPLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity using [3H]-spiperone radioligand competitive binding assay against dopamine receptor D2
Measurement: Ki = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 291.39, ALogP 2.88, HBA 4, HBD 3, PSA 61.72, QED 0.75
Compound (SMILES): NC[C@@H]1OC(C2CCCCCCC2)Cc2c1ccc(O)c2O
InChIKey: NYSMWUFTIPGKQH-DJNXLDHESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity using [3H]-spiperone radioligand competitive binding assay against dopamine receptor D2
Measurement: Ki = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 305.42, ALogP 3.4, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): O=Cc1coc2c(ccc3ccccc32)c1=O
InChIKey: LUDVGHLENACNLV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 224.22, ALogP 2.76, HBA 3, HBD 0, PSA 47.28, QED 0.47
Compound (SMILES): O=Cc1coc2ccc3ccccc3c2c1=O
InChIKey: PSQJJMWXNFHILK-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 224.22, ALogP 2.76, HBA 3, HBD 0, PSA 47.28, QED 0.47
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2cccc([N+](=O)[O-])c2)c1
InChIKey: AZLKINFIDKGNCS-QVIHXGFCSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory activity against dihydrofolate reductase DHFR in Mycobacterium avium
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 512.96, ALogP 4.5, HBA 10, HBD 2, PSA 175.22, QED 0.17
Compound (SMILES): N#Cc1ccc2c(c1)[C@H]1CCC[C@H]1C(N)=N2
InChIKey: JMKTYMDJZXREEU-VHSXEESVSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of inducible nitric oxide synthase.
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 211.27, ALogP 2.44, HBA 3, HBD 1, PSA 62.17, QED 0.72
Compound (SMILES): CCC(=O)C1C2CCC(CC1c1ccc(C)cc1)N2
InChIKey: BUPHBAAVPSQWDR-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxatine from Norepinephrine transporter of rat forebrain membrane
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 257.38, ALogP 3.2, HBA 2, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): NC[C@@H]1OC(C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)Cc2c1ccc(O)c2O
InChIKey: QLJOSZATCBCBDR-UAKDSABFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of Dopamine receptor D1 activity by functional cyclase assay using cell free homogenate of rat striatum
Measurement: EC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 329.44, ALogP 3.26, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): C=Cc1ccc(C2CC3CCC(C2C(=O)CC)N3C)cc1
InChIKey: OQSZNPQDWOYGRG-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxatine from Norepinephrine transporter of rat forebrain membrane
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 283.42, ALogP 3.88, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): CCC(=O)C1C2CCC(CC1c1ccc(C3CCCCC3)cc1)N2
InChIKey: GNESLQYXMBLEBJ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxatine from Norepinephrine transporter of rat forebrain membrane
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 325.5, ALogP 4.94, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccc([N+](=O)[O-])cc2)c1
InChIKey: QTOZDYOMXRENJH-QVIHXGFCSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory activity against dihydrofolate reductase DHFR in Mycobacterium avium
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 512.96, ALogP 4.5, HBA 10, HBD 2, PSA 175.22, QED 0.17
Compound (SMILES): CCC(=O)C1C(c2ccc(C(CC)CC)cc2)CC2CCC1N2C
InChIKey: QRTMYRXFCOZLFS-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxatine from Norepinephrine transporter of rat forebrain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.51, ALogP 5.14, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): NC[C@@H]1OC(C2CCCCC2)Cc2c1ccc(O)c2O
InChIKey: BOKASTZDGGZFET-LOACHALJSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of Dopamine receptor D1 activity by functional cyclase assay using cell free homogenate of rat striatum
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 277.36, ALogP 2.62, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): CC(C)(C)C1Cc2c(ccc(O)c2O)[C@H](CN)O1
InChIKey: OOZQGBSETLAPCT-PXYINDEMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of Dopamine receptor D1 activity by functional cyclase assay using cell free homogenate of rat striatum
Measurement: EC50 = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 251.33, ALogP 2.08, HBA 4, HBD 3, PSA 75.71, QED 0.67
Compound (SMILES): NC[C@@H]1OC(c2ccc(I)cc2)Cc2c1ccc(O)c2O
InChIKey: IFTXVACPDRUAPN-LOACHALJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity using [3H]-spiperone radioligand competitive binding assay against dopamine receptor D2
Measurement: Ki = 1055 nM (pChEMBL 5.980000019073486)
Descriptors: MW 397.21, ALogP 3.02, HBA 4, HBD 3, PSA 75.71, QED 0.54
Compound (SMILES): CCC(=O)C1C(c2ccc(C3CCCCC3)cc2)CC2CCC1N2C
InChIKey: AOGDHAKOMBZIIJ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxatine from Norepinephrine transporter of rat forebrain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.52, ALogP 5.28, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): NC1=Nc2ccc([N+](=O)[O-])cc2[C@H]2CCC[C@@H]12
InChIKey: RSDLYSUMVPYAKO-DTWKUNHWSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of inducible nitric oxide synthase.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 231.25, ALogP 2.48, HBA 4, HBD 1, PSA 81.52, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccsc1)c1ccccn1
InChIKey: OBDXONRGTPWTRO-SNAWJCMRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibitory activity against murine lipoxygenase-2.
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 215.28, ALogP 3.04, HBA 3, HBD 0, PSA 29.96, QED 0.58
Compound (SMILES): NC[C@@H]1OC(Cc2ccccc2)Cc2c1ccc(O)c2O
InChIKey: XVBBSQGJSIEXFQ-INSVYWFGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity using [3H]-spiperone radioligand competitive binding assay against dopamine receptor D2
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 285.34, ALogP 2.28, HBA 4, HBD 3, PSA 75.71, QED 0.76
Compound (SMILES): NC1=Nc2ccc(C(F)(F)F)cc2[C@H]2CCC[C@@H]12
InChIKey: AINOZXUWKRFZDV-DTWKUNHWSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of inducible nitric oxide synthase.
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 254.25, ALogP 3.59, HBA 2, HBD 1, PSA 38.38, QED 0.75
Compound (SMILES): NC1=Nc2ccc(Br)cc2[C@H]2CCC[C@@H]12
InChIKey: ZCYPXEQNGKQAPA-DTWKUNHWSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of inducible nitric oxide synthase.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 265.15, ALogP 3.34, HBA 2, HBD 1, PSA 38.38, QED 0.77
Compound (SMILES): NC[C@@H]1OC(c2ccc(Br)cc2)Cc2c1ccc(O)c2O
InChIKey: LDLAWZLGWDENOK-LOACHALJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity using [3H]-spiperone radioligand competitive binding assay against dopamine receptor D2
Measurement: Ki = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 350.21, ALogP 3.17, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCCO)Cc2ccccc2)c1
InChIKey: RIURYJFICKLHHI-ZQHSETAFSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory activity against dihydrofolate reductase DHFR in Mycobacterium avium
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 439.95, ALogP 4.41, HBA 7, HBD 3, PSA 126.01, QED 0.33
Compound (SMILES): NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: XMYOZLZPKMGKTP-ZBBOUCKSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat cortex mu opioid receptor after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 624.74, ALogP 2.06, HBA 6, HBD 6, PSA 183.64, QED 0.13