lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COc1cccc2[nH]cc(Sc3ccc4ccccc4c3)c12)NS(=O)(=O)c1ccccc1Cl
InChIKey: BZYCOFYRDCQMJI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 523.04, ALogP 6.01, HBA 5, HBD 2, PSA 88.26, QED 0.27
Compound (SMILES): O=C(COc1cccc2[nH]cc(Sc3ccc4ccccc4c3)c12)NS(=O)(=O)c1cccs1
InChIKey: BPWBFGBNTRGBLC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 494.62, ALogP 5.42, HBA 6, HBD 2, PSA 88.26, QED 0.32
Compound (SMILES): O=C(COc1cccc2[nH]cc(Sc3ccc4ccccc4c3)c12)NS(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: IMOHUZRSLZWGRT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 557.48, ALogP 6.66, HBA 5, HBD 2, PSA 88.26, QED 0.23
Compound (SMILES): O=C(COc1cccc2[nH]cc(S(=O)(=O)c3ccc4ccccc4n3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: SJHPJGVDTSEOIK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 596.5, ALogP 4.8, HBA 8, HBD 2, PSA 135.29, QED 0.28
Compound (SMILES): O=C(COc1cccc2[nH]cc(S(=O)(=O)c3ccc(Cl)c(Cl)c3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: XUCAOVCVTZNGMX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 614.34, ALogP 5.56, HBA 7, HBD 2, PSA 122.4, QED 0.28
Compound (SMILES): COc1cc(N2C[C@H]3CCNC[C@H]32)cnc1Br
InChIKey: MLOMMXNPHTWWDZ-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.085 nM (pChEMBL 10.069999694824219)
Descriptors: MW 298.18, ALogP 1.65, HBA 4, HBD 1, PSA 37.39, QED 0.84
Compound (SMILES): NC(=O)c1cc(N2C[C@H]3CCNC[C@H]32)cnc1Br
InChIKey: USBWZALTSNTXBS-GMSGAONNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 311.18, ALogP 0.74, HBA 4, HBD 2, PSA 71.25, QED 0.79
Compound (SMILES): N#Cc1cc(N2C[C@H]3CCNC[C@H]32)cnc1Br
InChIKey: LLPVKQBBRMQRGH-LDYMZIIASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 293.17, ALogP 1.51, HBA 4, HBD 1, PSA 51.95, QED 0.8
Compound (SMILES): O=C(Nc1nc2ccccc2c2cn(-c3ccc(Cl)cc3)nc12)c1ccco1
InChIKey: LIKAYGSWFCPANL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of CI-IB-MECA-mediated inhibition of cAMP accumulation by competition protein binding assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 388.81, ALogP 5.07, HBA 5, HBD 1, PSA 72.95, QED 0.47
Compound (SMILES): O=C(Nc1nc2ccccc2c2cn(-c3ccc(Cl)cc3)nc12)c1ccncc1
InChIKey: HEQDRFVPVBRJKB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of CI-IB-MECA-mediated inhibition of cAMP accumulation by competition protein binding assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 399.84, ALogP 4.87, HBA 5, HBD 1, PSA 72.7, QED 0.47
Compound (SMILES): CC(C)CNC(=O)c1cnc(Nc2cccc(Cl)c2)cc1C(C)C
InChIKey: DQIGGVOKTRDGBB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 345.87, ALogP 4.99, HBA 3, HBD 2, PSA 54.02, QED 0.78
Compound (SMILES): CC(C)c1cc(Nc2cccc(Cl)c2)ncc1C(=O)NCC(C)(C)C
InChIKey: DTDBTPMWXYTNHA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 359.9, ALogP 5.38, HBA 3, HBD 2, PSA 54.02, QED 0.75
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)cc1C1CC1
InChIKey: RSZNJMNZSVCMKK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 420.34, ALogP 5.17, HBA 4, HBD 2, PSA 63.25, QED 0.68
Compound (SMILES): CCC(CC)CNC(=O)c1cnc(Nc2cccc(Cl)c2)cc1C(C)C
InChIKey: BHKIDPZYPBIDBY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 373.93, ALogP 5.77, HBA 3, HBD 2, PSA 54.02, QED 0.62
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)cc1C1CCCC1
InChIKey: SCUGHUNYELWZGT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 448.39, ALogP 5.95, HBA 4, HBD 2, PSA 63.25, QED 0.57
Compound (SMILES): C[C@@H](NC(=O)c1cc(O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)c1)c1ccccc1
InChIKey: JYSDETLSPPVSOQ-PGMDNKBISA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in human 293T cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.6, ALogP 3.34, HBA 5, HBD 5, PSA 110.69, QED 0.28
Compound (SMILES): COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIKey: GKRKKPGYGQZJMG-JTOILGAVSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in human 293T cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 501.63, ALogP 3.64, HBA 5, HBD 4, PSA 99.69, QED 0.3
Compound (SMILES): C#Cc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIKey: RPKVMUQEUBVMQP-SPTGULJVSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in human 293T cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.62, ALogP 3.61, HBA 4, HBD 4, PSA 90.46, QED 0.31
Compound (SMILES): C[C@H]1CN(S(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)CCN1c1ncc(C(F)(F)F)cc1F
InChIKey: UIILMPGHICZFBB-LRDNONRASA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 477.52, ALogP 3.48, HBA 5, HBD 0, PSA 70.58, QED 0.62
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccc(F)cc1Cl
InChIKey: HGNBQILCQVDXBU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in human A549 cells assessed as transcriptional activity by MMTV luciferase reporter gene assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 545.9, ALogP 3.57, HBA 6, HBD 3, PSA 113.48, QED 0.37
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(Cl)cc(Cl)cc1Cl
InChIKey: NVQOSFLULKHZHD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in human A549 cells assessed as transcriptional activity by MMTV luciferase reporter gene assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 596.8, ALogP 4.74, HBA 6, HBD 3, PSA 113.48, QED 0.33
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1cccnc1Cl
InChIKey: VGOQOXOCBIQISP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in human A549 cells assessed as transcriptional activity by MMTV luciferase reporter gene assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 528.89, ALogP 2.83, HBA 7, HBD 3, PSA 126.37, QED 0.3
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ncccc1Cl
InChIKey: JRGXELISXJQLFY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 528.89, ALogP 2.83, HBA 7, HBD 3, PSA 126.37, QED 0.39
Compound (SMILES): O=C(COc1cccc2[nH]cc(Sc3ccc4ccccc4c3)c12)NS(=O)(=O)c1cc(F)cc(F)c1
InChIKey: YODGWNNBHKVONG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 524.57, ALogP 5.63, HBA 5, HBD 2, PSA 88.26, QED 0.29
Compound (SMILES): O=C(COc1cccc2[nH]cc(Sc3ccc4ccccc4c3)c12)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: RNRLGYDWAKCWNU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 523.04, ALogP 6.01, HBA 5, HBD 2, PSA 88.26, QED 0.27
Compound (SMILES): O=C(COc1cccc2[nH]cc(Sc3ccc4ccccc4c3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: KWWARHGHMCXBQO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 563.51, ALogP 6.72, HBA 6, HBD 2, PSA 88.26, QED 0.23
Compound (SMILES): NC(=O)Cc1ccc(S(=O)(=O)c2c[nH]c3cccc(OCC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)c23)cc1
InChIKey: BHXXLIORSYABJI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 602.5, ALogP 3.28, HBA 8, HBD 3, PSA 165.49, QED 0.26
Compound (SMILES): O=C(COc1cccc2[nH]cc(S(=O)(=O)c3ccc(Cl)cc3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: WHYANGAJSKPFPZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 579.89, ALogP 4.91, HBA 7, HBD 2, PSA 122.4, QED 0.32
Compound (SMILES): COc1cncc(N2C[C@H]3CCNC[C@H]32)c1
InChIKey: IQCDZVRYLPBQRD-BXKDBHETSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 219.29, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): Cc1cccc(C(=O)Nc2nc3ccccc3c3cn(-c4ccccc4)nc23)c1
InChIKey: MKXZGGLSDMDQBU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of CI-IB-MECA-mediated inhibition of cAMP accumulation by competition protein binding assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 378.44, ALogP 5.13, HBA 4, HBD 1, PSA 59.81, QED 0.47
Compound (SMILES): CC(C)(C)c1cc(Nc2ccc(Cl)cc2Cl)ncc1C(=O)NCC1CCOCC1
InChIKey: LIKKKFAHHSRGPP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 436.38, ALogP 5.59, HBA 4, HBD 2, PSA 63.25, QED 0.64
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cccc(Cl)c2)cc1C1CC1
InChIKey: MRRHXWHDUHGATP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 385.9, ALogP 4.51, HBA 4, HBD 2, PSA 63.25, QED 0.77
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cccc(Br)c2)cc1C1CC1
InChIKey: MFMYBHHGKONKNN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 430.35, ALogP 4.62, HBA 4, HBD 2, PSA 63.25, QED 0.7
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cccc(C(F)(F)F)c2)cc1C1CC1
InChIKey: SKHKSXCAADVULV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 419.45, ALogP 4.88, HBA 4, HBD 2, PSA 63.25, QED 0.7
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cccc(OC(F)(F)F)c2)cc1C1CC1
InChIKey: QMSZYSVYDVBLRN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 435.45, ALogP 4.76, HBA 5, HBD 2, PSA 72.48, QED 0.66
Compound (SMILES): COc1cc(Nc2nc(SC)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: ACJWLOIIUMFWKS-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human Syk (Met343 to Asn635) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.41, ALogP 2.31, HBA 8, HBD 2, PSA 103.77, QED 0.51
Compound (SMILES): COc1cc(Nc2nc(N)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: DSNBVUZUJZEEOX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human Syk expressed in Sf9 cells
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 328.33, ALogP 1.17, HBA 8, HBD 3, PSA 129.79, QED 0.64
Compound (SMILES): COc1cc(Nc2nc(NCCO)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: QSAQRPDNVTVYQV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 expressed in Sf9 cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 372.39, ALogP 0.99, HBA 9, HBD 4, PSA 136.03, QED 0.46
Compound (SMILES): COc1cc(Nc2nc(NCCN)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: XJSCJPRKDAUMHP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 expressed in Sf9 cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 371.4, ALogP 0.96, HBA 9, HBD 4, PSA 141.82, QED 0.46
Compound (SMILES): COc1cc(Nc2nc(NCc3ccccc3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: GRRKTGVFONLPOF-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human Syk (Met343 to Asn635) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 418.46, ALogP 3.2, HBA 8, HBD 3, PSA 115.8, QED 0.4
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(-c2ccsc2)c1)c1ccccc1
InChIKey: ZTEDLWSRZQXJSK-QSSDJRQSSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in human 293T cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 553.73, ALogP 5.36, HBA 5, HBD 4, PSA 90.46, QED 0.19
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(-c2ccc(Cl)cc2)c1)c1ccccc1
InChIKey: BKWNRLGMNHZAMD-UMJMCJBLSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in human 293T cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 582.14, ALogP 5.95, HBA 4, HBD 4, PSA 90.46, QED 0.17
Compound (SMILES): C[C@@H](NC(=O)c1cc(C#Cc2ccccc2)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)c1)c1ccccc1
InChIKey: WBARRWBVYQMDQH-PTWIYLDJSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in human 293T cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 571.72, ALogP 5.03, HBA 4, HBD 4, PSA 90.46, QED 0.19
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(-c2cn(Cc3ccccc3)nn2)c1)c1ccccc1
InChIKey: YTMYFBOYXMHHME-OUJNJVGLSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in human 293T cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 628.78, ALogP 4.94, HBA 7, HBD 4, PSA 121.17, QED 0.14
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N2CCCS2(=O)=O)c1)c1ccccc1
InChIKey: MBKQDBPGZVELFG-ZDERHKTGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in human 293T cells
Measurement: IC50 = 1774 nM (pChEMBL 5.75)
Descriptors: MW 590.75, ALogP 3.17, HBA 6, HBD 4, PSA 127.84, QED 0.26
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N2CCCCS2(=O)=O)c1)c1ccccc1
InChIKey: BQAAFVLWSABVAL-YYSPBGNDSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in human 293T cells
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 604.77, ALogP 3.56, HBA 6, HBD 4, PSA 127.84, QED 0.25
Compound (SMILES): Cc1cc2c(C(=O)N[C@H](C)c3ccccc3)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC3CC3)cc2o1
InChIKey: DULHFOZITVQSGH-SPTGULJVSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in human 293T cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 525.65, ALogP 4.69, HBA 5, HBD 4, PSA 103.6, QED 0.23
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc2c1CCCO2)c1ccccc1
InChIKey: QVCPGZYJEIDVFT-SPTGULJVSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in human 293T cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 527.67, ALogP 3.96, HBA 5, HBD 4, PSA 99.69, QED 0.3
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ncc(C(F)(F)F)cc3F)[C@H](CO)C1)C(=O)C2
InChIKey: XYUANRDCROYGLA-IAMHBRQHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse recombinant CXCR3 expressed in human U2OS cells
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 493.52, ALogP 2.45, HBA 6, HBD 1, PSA 90.81, QED 0.63
Compound (SMILES): C[C@H]1CN(S(=O)(=O)C[C@]23CC[C@H](CC2O)C3(C)C)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: ZNGVTBVYSZJBBY-PTZILIPGSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse recombinant CXCR3 expressed in human U2OS cells
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 461.55, ALogP 3.13, HBA 5, HBD 1, PSA 73.74, QED 0.75
Compound (SMILES): C[C@H]1CN(S(=O)(=O)C[C@]23CC[C@H](C[C@@H]2O)C3(C)C)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: ZNGVTBVYSZJBBY-NVALYEJGSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse recombinant CXCR3 expressed in human U2OS cells
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 461.55, ALogP 3.13, HBA 5, HBD 1, PSA 73.74, QED 0.75
Compound (SMILES): C[C@H]1CN(S(=O)(=O)C[C@]23CC[C@H](C[C@H]2O)C3(C)C)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: ZNGVTBVYSZJBBY-DKYLXPRQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse recombinant CXCR3 expressed in human U2OS cells
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 461.55, ALogP 3.13, HBA 5, HBD 1, PSA 73.74, QED 0.75
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccc2[nH]ccc2c1
InChIKey: GXUFCPYTJFQMEF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in human A549 cells assessed as transcriptional activity by MMTV luciferase reporter gene assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 532.5, ALogP 3.26, HBA 6, HBD 4, PSA 129.27, QED 0.26
Compound (SMILES): Nc1c(C(=O)NCC(O)(CNC(=O)c2c(F)cccc2F)C(F)(F)F)cnn1-c1ccc(F)cc1
InChIKey: PJQIOELKQZILCS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in human A549 cells assessed as transcriptional activity by MMTV luciferase reporter gene assay
Measurement: EC50 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 501.39, ALogP 2.33, HBA 6, HBD 4, PSA 122.27, QED 0.37
Compound (SMILES): CN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(F)cccc1F
InChIKey: MVKOXOCIOJFWSG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in human A549 cells assessed as transcriptional activity by MMTV luciferase reporter gene assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 515.41, ALogP 2.67, HBA 6, HBD 3, PSA 113.48, QED 0.42
Compound (SMILES): CCCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(F)cccc1F
InChIKey: XXAMVCDVWBEALK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in human A549 cells assessed as transcriptional activity by MMTV luciferase reporter gene assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 543.47, ALogP 3.45, HBA 6, HBD 3, PSA 113.48, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)COc2cccc3[nH]cc(Sc4ccc5ccccc5c4)c23)cc1
InChIKey: LJUGYBNHVYXRRK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 518.62, ALogP 5.36, HBA 6, HBD 2, PSA 97.49, QED 0.29
Compound (SMILES): O=C(COc1cccc2[nH]cc(Sc3ccc4ccccc4c3)c12)NS(=O)(=O)c1ccc(Cl)s1
InChIKey: HQZMGCNOWRDJKU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 529.06, ALogP 6.07, HBA 6, HBD 2, PSA 88.26, QED 0.27
Compound (SMILES): O=C(COc1cccc2[nH]cc(Sc3ccc4ccccc4c3)c12)NS(=O)(=O)c1ccccc1
InChIKey: SOIJIWKNCRTWIB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 488.59, ALogP 5.36, HBA 5, HBD 2, PSA 88.26, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ccccc3c3cn(-c4ccccc4)nc23)cc1
InChIKey: KSTKXOOQWBQARS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of CI-IB-MECA-mediated inhibition of cAMP accumulation by competition protein binding assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 378.44, ALogP 5.13, HBA 4, HBD 1, PSA 59.81, QED 0.47
Compound (SMILES): N#Cc1cccc(Nc2cc(C3CC3)c(C(=O)NCC3CCOCC3)cn2)c1
InChIKey: UDUMGUJKCNZMGP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 376.46, ALogP 3.73, HBA 5, HBD 2, PSA 87.04, QED 0.8
Compound (SMILES): COc1cccc(Nc2cc(C3CC3)c(C(=O)NCC3CCOCC3)cn2)c1
InChIKey: LQJXIZDVWUFEQP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 381.48, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.76
Compound (SMILES): Cc1cccc(Nc2cc(C3CC3)c(C(=O)NCC3CCOCC3)cn2)c1
InChIKey: FRVCWPVIAMXFHY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 365.48, ALogP 4.17, HBA 4, HBD 2, PSA 63.25, QED 0.81
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cccc(F)c2)cc1C1CC1
InChIKey: PDIYGSQRAFCEIJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 369.44, ALogP 4, HBA 4, HBD 2, PSA 63.25, QED 0.81
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cc(Cl)ccc2Cl)cc1C1CC1
InChIKey: QKRGRWXDVSZBQO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 420.34, ALogP 5.17, HBA 4, HBD 2, PSA 63.25, QED 0.68
Compound (SMILES): COc1cc(Nc2nc(N(C)Cc3ccccc3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: WRTLOLDYSMFKTE-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human Syk (Met343 to Asn635) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 432.48, ALogP 3.23, HBA 8, HBD 2, PSA 107.01, QED 0.44
Compound (SMILES): COc1cc(Nc2nc(NCCc3ccccc3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: QIOYNAYUOSWLLE-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human Syk (Met343 to Asn635) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 432.48, ALogP 3.24, HBA 8, HBD 3, PSA 115.8, QED 0.37
Compound (SMILES): COc1cc(Nc2nc(N[C@H](C)c3ccccc3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: CSNAGRSJQPKGQQ-CQSZACIVSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human Syk (Met343 to Asn635) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 3.76, HBA 8, HBD 3, PSA 115.8, QED 0.39
Compound (SMILES): COc1cc(Nc2nc(N[C@@H](C)c3ccccc3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: CSNAGRSJQPKGQQ-AWEZNQCLSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human Syk (Met343 to Asn635) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 432.48, ALogP 3.76, HBA 8, HBD 3, PSA 115.8, QED 0.39
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc2c1CCCCO2)c1ccccc1
InChIKey: LXIQBYCJDRSMAU-ZDERHKTGSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in human 293T cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 541.69, ALogP 4.35, HBA 5, HBD 4, PSA 99.69, QED 0.29
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc2c1CCCO2)c1ccc(F)cc1
InChIKey: BOCRENYPEJKZOM-IEXUNWISSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in human 293T cells
Measurement: IC50 = 2089 nM (pChEMBL 5.679999828338623)
Descriptors: MW 545.66, ALogP 4.1, HBA 5, HBD 4, PSA 99.69, QED 0.29
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc2c1CCCCO2)c1ccc(F)cc1
InChIKey: WCHANTAGLXCTLE-HAQLSYKPSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in human 293T cells
Measurement: IC50 = 1949 nM (pChEMBL 5.710000038146973)
Descriptors: MW 559.68, ALogP 4.49, HBA 5, HBD 4, PSA 99.69, QED 0.28
Compound (SMILES): Cc1cc2c(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC3CC3)cc(C(=O)N[C@H](C)c3ccccc3)cc2o1
InChIKey: RYLYLEZYSLPXSS-SPTGULJVSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in human 293T cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 525.65, ALogP 4.69, HBA 5, HBD 4, PSA 103.6, QED 0.23
Compound (SMILES): CCCCC1C(=O)N(C[C@H]2CC[C@H](OCC)CC2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: QOJYCEFGDGHBCC-PXGVVOSNSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCR1 receptor
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 595.87, ALogP 5.8, HBA 6, HBD 0, PSA 78.87, QED 0.36
Compound (SMILES): C[C@H]1CN(S(=O)(=O)C[C@]23CC[C@H](CC2O)C3(C)C)CCN1c1ncc(C(F)(F)F)cc1F
InChIKey: PMSFEOUVENKQAA-RNXMPNLASA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse recombinant CXCR3 expressed in human U2OS cells
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 479.54, ALogP 3.27, HBA 5, HBD 1, PSA 73.74, QED 0.67
Compound (SMILES): C[C@H]1CN(S(=O)(=O)C[C@]23CC[C@H](C[C@H]2O)C3(C)C)CCN1c1ncc(C(F)(F)F)cc1F
InChIKey: PMSFEOUVENKQAA-AADOQKPJSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse recombinant CXCR3 expressed in human U2OS cells
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 479.54, ALogP 3.27, HBA 5, HBD 1, PSA 73.74, QED 0.67
Compound (SMILES): C[C@H]1CN(S(=O)(=O)C[C@]23CC[C@H](C[C@@H]2O)C3(C)C)CCN1c1ncc(C(F)(F)F)cc1F
InChIKey: PMSFEOUVENKQAA-AMVBQIFNSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor assessed as human IP10-induced calcium mobilization by FLIPR assay
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 479.54, ALogP 3.27, HBA 5, HBD 1, PSA 73.74, QED 0.67
Compound (SMILES): C[C@H]1CN(S(=O)(=O)C[C@]23CC[C@H](CC24OCCO4)C3(C)C)CCN1c1ncc(C(F)(F)F)cc1F
InChIKey: RKXIJUWHKCDKAC-MRUHUIDDSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse recombinant CXCR3 expressed in human U2OS cells
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 521.58, ALogP 3.65, HBA 6, HBD 0, PSA 71.97, QED 0.56
Compound (SMILES): Nc1c(C(=O)NCC(O)(CN(CCF)C(=O)c2c(F)cccc2F)C(F)(F)F)cnn1-c1ccc(F)cc1
InChIKey: LQAJJWMXZBDMAC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in human A549 cells assessed as transcriptional activity by MMTV luciferase reporter gene assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 547.43, ALogP 3.01, HBA 6, HBD 3, PSA 113.48, QED 0.36
Compound (SMILES): Nc1c(C(=O)NCC(O)(CN(CCO)C(=O)c2c(F)cccc2F)C(F)(F)F)cnn1-c1ccc(F)cc1
InChIKey: DWMFXLXZBXBWJX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in human A549 cells assessed as transcriptional activity by MMTV luciferase reporter gene assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 545.44, ALogP 2.03, HBA 7, HBD 4, PSA 133.71, QED 0.3
Compound (SMILES): Nc1c(C(=O)NCC(O)(CN(CCO)C(=O)c2c(Cl)cccc2Cl)C(F)(F)F)cnn1-c1ccc(F)cc1
InChIKey: UXDNAIXKDXHQMU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 578.35, ALogP 3.06, HBA 7, HBD 4, PSA 133.71, QED 0.29
Compound (SMILES): O=C(COc1cccc2[nH]cc(Sc3ccc(Cl)cc3Cl)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: KELDWJSEGVJUPN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 582.34, ALogP 6.88, HBA 6, HBD 2, PSA 88.26, QED 0.25
Compound (SMILES): O=C(COc1cccc2[nH]cc(Sc3ccc(F)cc3F)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: YCFSEKSQXAEPEP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 549.43, ALogP 5.85, HBA 6, HBD 2, PSA 88.26, QED 0.3
Compound (SMILES): Cc1ccc(Sc2c[nH]c3cccc(OCC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)c23)c(C)c1
InChIKey: DDECYOOMMVXLLM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 541.5, ALogP 6.19, HBA 6, HBD 2, PSA 88.26, QED 0.29
Compound (SMILES): COc1ccc(OC)c(Sc2c[nH]c3cccc(OCC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)c23)c1
InChIKey: ANMDXPNYNVQXEZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 573.5, ALogP 5.59, HBA 8, HBD 2, PSA 106.72, QED 0.27
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)c(Cl)c2)cc1C1CC1
InChIKey: RIJPPXXYGWDYJW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 420.34, ALogP 5.17, HBA 4, HBD 2, PSA 63.25, QED 0.68
Compound (SMILES): CC(C)(O)c1cc(Nc2ccc(Cl)cc2Cl)ncc1C(=O)NCC1CCOCC1
InChIKey: CCPVRKRUYAMXAM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 438.36, ALogP 4.52, HBA 5, HBD 3, PSA 83.48, QED 0.62
Compound (SMILES): COc1cc(Nc2nc(NCc3ccc(F)cc3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: KLKNKPQIJSXRNP-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human Syk (Met343 to Asn635) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 436.45, ALogP 3.34, HBA 8, HBD 3, PSA 115.8, QED 0.39
Compound (SMILES): COc1ccc(CNc2nc(Nc3cc(OC)cc(OC)c3)c(C(N)=O)c3nccn23)cc1
InChIKey: FLXGGVDRCLMNRL-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human Syk (Met343 to Asn635) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 448.48, ALogP 3.21, HBA 9, HBD 3, PSA 125.03, QED 0.36
Compound (SMILES): COc1cccc(CNc2nc(Nc3cc(OC)cc(OC)c3)c(C(N)=O)c3nccn23)c1
InChIKey: PSAYAIMNVLJKEM-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human Syk (Met343 to Asn635) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 448.48, ALogP 3.21, HBA 9, HBD 3, PSA 125.03, QED 0.36
Compound (SMILES): COc1cc(Nc2nc(NCc3ccccc3OC)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: RVTKCTMCIAQSNQ-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human Syk (Met343 to Asn635) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 448.48, ALogP 3.21, HBA 9, HBD 3, PSA 125.03, QED 0.36
Compound (SMILES): C[C@@H](NC(=O)c1cc2c(c(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC3CC3)c1)CCCO2)c1ccccc1
InChIKey: HQIFKDQCICONGY-SPTGULJVSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in human 293T cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 527.67, ALogP 3.96, HBA 5, HBD 4, PSA 99.69, QED 0.3
Compound (SMILES): C[C@@H](NC(=O)c1cc2c(c(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC3CC3)c1)CCCCO2)c1ccccc1
InChIKey: PPVOCDQWTXFBHU-ZDERHKTGSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in human 293T cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 541.69, ALogP 4.35, HBA 5, HBD 4, PSA 99.69, QED 0.29
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C(=O)C2
InChIKey: BYVPYJYHCMIHMK-AUUYWEPGSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor assessed as human IP10-induced calcium mobilization by FLIPR assay
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 445.51, ALogP 2.95, HBA 5, HBD 0, PSA 70.58, QED 0.71
Compound (SMILES): C[C@H]1CN(S(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)CCN1c1ncc(C(F)(F)F)cn1
InChIKey: YPZKUFKIMASZDI-IQUTYRLHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse recombinant CXCR3 expressed in human U2OS cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 460.52, ALogP 2.73, HBA 6, HBD 0, PSA 83.47, QED 0.69
Compound (SMILES): NCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: WIQRCHMSJFFONW-HNNXBMFYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human recombinant SERT expressed in HEK293 cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 295.3, ALogP 4.17, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): NCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: WIQRCHMSJFFONW-OAHLLOKOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human recombinant SERT expressed in HEK293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 295.3, ALogP 4.17, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): O=C(COc1cccc2[nH]cc(Sc3nc4ccccc4s3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: DXVVGULJESPHIT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 570.53, ALogP 6.18, HBA 8, HBD 2, PSA 101.15, QED 0.24
Compound (SMILES): O=C(COc1cccc2[nH]cc(Sc3ccc(F)cc3Cl)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: VFLXBXTVFKTWIO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 565.88, ALogP 6.36, HBA 6, HBD 2, PSA 88.26, QED 0.27
Compound (SMILES): O=C(COc1cccc2[nH]cc(Sc3ccccc3Cl)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: CBCFSDBGSJLNTD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 547.89, ALogP 6.22, HBA 6, HBD 2, PSA 88.26, QED 0.29
Compound (SMILES): COc1ccccc1Sc1c[nH]c2cccc(OCC(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)c12
InChIKey: HWWSGODHCOJTMZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 543.48, ALogP 5.58, HBA 7, HBD 2, PSA 97.49, QED 0.3
Compound (SMILES): c1cncc(N2C[C@H]3CCNC[C@H]32)c1
InChIKey: NHOKDBHEVHBXTJ-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 1.122 nM (pChEMBL 8.949999809265137)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Clc1ccc(N2C[C@H]3CCNC[C@H]32)cn1
InChIKey: OSOHWFWLNDUPPP-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 223.71, ALogP 1.53, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Clc1cc(N2C[C@H]3CCNC[C@H]32)cnc1Cl
InChIKey: VXCWOKWPZDBULP-GMSGAONNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 258.15, ALogP 2.19, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): N#Cc1cncc(N2C[C@@H]3CCNC[C@@H]32)c1
InChIKey: YKOUMOZMCMIKMG-JQWIXIFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 214.27, ALogP 0.75, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): Cc1cc(N2C[C@H]3CCNC[C@H]32)cnc1Cl
InChIKey: UXNFBEZSLURUHM-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.2399 nM (pChEMBL 9.619999885559082)
Descriptors: MW 237.73, ALogP 1.84, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): CNC(=O)OCCC(C)N(C)C
InChIKey: VEDPMPOSMIIBBR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 174.24, ALogP 0.68, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): COc1cc(N2C[C@H]3CCNC[C@H]32)cnc1Br
InChIKey: MLOMMXNPHTWWDZ-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.08511 nM (pChEMBL 10.069999694824219)
Descriptors: MW 298.18, ALogP 1.65, HBA 4, HBD 1, PSA 37.39, QED 0.84
Compound (SMILES): NC(=O)c1cc(N2C[C@H]3CCNC[C@H]32)cnc1Br
InChIKey: USBWZALTSNTXBS-GMSGAONNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 311.18, ALogP 0.74, HBA 4, HBD 2, PSA 71.25, QED 0.79
Compound (SMILES): N#Cc1cc(N2C[C@H]3CCNC[C@H]32)cnc1Br
InChIKey: LLPVKQBBRMQRGH-LDYMZIIASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 293.17, ALogP 1.51, HBA 4, HBD 1, PSA 51.95, QED 0.8
Compound (SMILES): COc1cncc(N2C[C@H]3CCNC[C@H]32)c1
InChIKey: IQCDZVRYLPBQRD-BXKDBHETSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.5623 nM (pChEMBL 9.25)
Descriptors: MW 219.29, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): CCOC(=O)C(=O)N(Cc1ccccc1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: PZUWUDNQJZKYRR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to human platelet GPIIb/IIIa receptor
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 516.6, ALogP 3.73, HBA 7, HBD 2, PSA 118.18, QED 0.2
Compound (SMILES): c1cncc(N2C[C@H]3CCNC[C@H]32)c1
InChIKey: NHOKDBHEVHBXTJ-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Clc1ccc(N2C[C@H]3CCNC[C@H]32)cn1
InChIKey: OSOHWFWLNDUPPP-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 223.71, ALogP 1.53, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Clc1cc(N2C[C@H]3CCNC[C@H]32)cnc1Cl
InChIKey: VXCWOKWPZDBULP-GMSGAONNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 258.15, ALogP 2.19, HBA 3, HBD 1, PSA 28.16, QED 0.78