lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1nc2cc(S(N)(=O)=O)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: NJKPVLBTGVJZDQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Antagonist activity at AT1 receptor in rat aortic rings
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 463.56, ALogP 4.44, HBA 5, HBD 2, PSA 115.28, QED 0.4
Compound (SMILES): CCCCc1nc2cc(S(=O)(=O)NC)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: CMTFLSAUVQBGSJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Antagonist activity at AT1 receptor in rat aortic rings
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 477.59, ALogP 4.7, HBA 5, HBD 2, PSA 101.29, QED 0.36
Compound (SMILES): CCCCc1nc2cc(S(=O)(=O)NCC)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: CXVYUQFMHJTBDM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Antagonist activity at AT1 receptor in rat aortic rings
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 491.61, ALogP 5.09, HBA 5, HBD 2, PSA 101.29, QED 0.32
Compound (SMILES): CCCCc1nc2cc(S(=O)(=O)NCCC)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: PQEIYRUUBFTDMP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Antagonist activity at AT1 receptor in rat aortic rings
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 505.64, ALogP 5.48, HBA 5, HBD 2, PSA 101.29, QED 0.28
Compound (SMILES): CCCCC1CN(S(C)(=O)=O)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: PPDOJLDYDRQHCV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 519.76, ALogP 3.64, HBA 6, HBD 0, PSA 86.71, QED 0.57
Compound (SMILES): CCCCC1CN(S(=O)(=O)C2CC2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: FNMLINCQMYDDSF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 545.79, ALogP 4.17, HBA 6, HBD 0, PSA 86.71, QED 0.51
Compound (SMILES): CCCCC1CN(S(=O)(=O)N(C)C)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: KROHKDCCNSPEJN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 548.8, ALogP 3.49, HBA 6, HBD 0, PSA 89.95, QED 0.52
Compound (SMILES): CCCCC1CN(S(=O)(=O)C2CCOCC2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: TWOVADZUAGKLBH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 589.85, ALogP 4.19, HBA 7, HBD 0, PSA 95.94, QED 0.47
Compound (SMILES): CCCCC1CN(S(=O)(=O)c2cn(C)cn2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: RNRDLRIAZBSTGX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 585.82, ALogP 3.8, HBA 8, HBD 0, PSA 104.53, QED 0.49
Compound (SMILES): CCCCC1CN(S(=O)(=O)N2CCOCC2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: JOHAOFQOOIYPEX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 590.84, ALogP 3.26, HBA 7, HBD 0, PSA 99.18, QED 0.48
Compound (SMILES): CCCCC1CN(S(=O)(=O)C2CCN(C(C)=O)CC2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: XRZWBTRQFZHJKL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 630.9, ALogP 4.02, HBA 7, HBD 0, PSA 107.02, QED 0.45
Compound (SMILES): CCCCC1CN(S(=O)(=O)C2CCN(C=O)CC2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: JXKLDEXOIXKDMM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 616.87, ALogP 3.63, HBA 7, HBD 0, PSA 107.02, QED 0.41
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), 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 = 316.23 nM (pChEMBL 6.5)
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), 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 = 158.49 nM (pChEMBL 6.800000190734863)
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), 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 = 31.62 nM (pChEMBL 7.5)
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), 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 = 316.23 nM (pChEMBL 6.5)
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: Displacement of fluorescent labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
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: Displacement of fluorescent labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
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: Displacement of fluorescent labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
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: Displacement of fluorescent labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 543.47, ALogP 3.45, HBA 6, HBD 3, PSA 113.48, QED 0.36
Compound (SMILES): CCCC(C)c1nnc(-c2nc(-c3ccc(Cl)cc3Cl)n(-c3ccc(Cl)cc3)c2C)s1
InChIKey: FJFBAEKFHBDIAX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 491.88, ALogP 8.23, HBA 5, HBD 0, PSA 43.6, QED 0.27
Compound (SMILES): CCC(CC)c1nnc(-c2nc(-c3ccc(Cl)cc3Cl)n(-c3ccc(Cl)cc3)c2C)s1
InChIKey: CMEHJVWOZNGEMX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 491.88, ALogP 8.23, HBA 5, HBD 0, PSA 43.6, QED 0.27
Compound (SMILES): CCCCC(C)c1nnc(-c2nc(-c3ccc(Cl)cc3Cl)n(-c3ccc(Cl)cc3)c2C)s1
InChIKey: QUGIXOGPMJHGJD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 505.9, ALogP 8.62, HBA 5, HBD 0, PSA 43.6, QED 0.25
Compound (SMILES): Cc1c(-c2nnc(C(C)c3ccccc3)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: JXTDMMZFAZEYRL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 525.89, ALogP 8.48, HBA 5, HBD 0, PSA 43.6, QED 0.23
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
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
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
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
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
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 488.59, ALogP 5.36, HBA 5, HBD 2, PSA 88.26, QED 0.32
Compound (SMILES): Cc1nnc(Sc2c[nH]c3cccc(OCC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)c23)s1
InChIKey: VNEBYIDDRASGEP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 535.48, ALogP 4.73, HBA 9, HBD 2, PSA 114.04, QED 0.35
Compound (SMILES): Cn1nnnc1S(=O)(=O)c1c[nH]c2cccc(OCC(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)c12
InChIKey: ZRMGADVZTBFRNI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 88.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 551.42, ALogP 1.78, HBA 11, HBD 2, PSA 166, QED 0.35
Compound (SMILES): O=C(COc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: MLKDHLCLWXDDLY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 545.45, ALogP 4.25, HBA 7, HBD 2, PSA 122.4, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ccccc3c3cn(-c4ccccc4)nc23)cc1
InChIKey: KSTKXOOQWBQARS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 378.44, ALogP 5.13, HBA 4, HBD 1, PSA 59.81, QED 0.47
Compound (SMILES): O=c1[nH]c2ccccc2c2cn(-c3ccc(C(F)(F)F)cc3)nc12
InChIKey: NSWHLSJPNASWLY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 329.28, ALogP 3.89, HBA 3, HBD 1, PSA 50.68, QED 0.58
Compound (SMILES): CC1=C(C(=O)N2CCN(c3ccccc3)CC2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: JXQOLCSTOQEKTB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by EP voltage clamp technique
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 468.39, ALogP 4.83, HBA 5, HBD 1, PSA 53.4, QED 0.6
Compound (SMILES): CC1=C(C(=O)N2CCC(c3ccccc3)CC2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: VXJCSLJGHFPZQS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by EP voltage clamp technique
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 467.4, ALogP 5.89, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): N#Cc1cccc(Nc2cc(C3CC3)c(C(=O)NCC3CCOCC3)cn2)c1
InChIKey: UDUMGUJKCNZMGP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
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: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 (Leu325 to Ala619) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
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: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 (Leu325 to Ala619) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
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: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 (Leu325 to Ala619) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
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: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 (Leu325 to Ala619) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in human 293T cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in human 293T cells
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in human 293T cells
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in human 293T cells
Measurement: IC50 = 998 nM (pChEMBL 6)
Descriptors: MW 525.65, ALogP 4.69, HBA 5, HBD 4, PSA 103.6, QED 0.23
Compound (SMILES): CCCCc1nc2cc(S(=O)(=O)NC(C)C)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: KFLLUWVTBVISQZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Antagonist activity at AT1 receptor in rat aortic rings
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 505.64, ALogP 5.48, HBA 5, HBD 2, PSA 101.29, QED 0.3
Compound (SMILES): CCCCNS(=O)(=O)c1ccc2c(c1)nc(CCCC)n2Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: LGJDUIYLNPBLTB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Antagonist activity at AT1 receptor in rat aortic rings
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 519.67, ALogP 5.87, HBA 5, HBD 2, PSA 101.29, QED 0.23
Compound (SMILES): CCCCc1nc2cc(S(=O)(=O)NC(C)(C)C)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: UOIWSEXTDIOVSI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Antagonist activity at AT1 receptor in rat aortic rings
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 519.67, ALogP 5.87, HBA 5, HBD 2, PSA 101.29, QED 0.29
Compound (SMILES): CCCC[C@H]1CN(S(=O)(=O)CC(F)(F)F)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: CKECBSGFSRWSGC-QHCPKHFHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 587.75, ALogP 4.57, HBA 6, HBD 0, PSA 86.71, QED 0.46
Compound (SMILES): CCCCC1C(=O)N(C[C@H]2CC[C@H](OC)CC2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: UGULRHJHLTXYFV-WKZPZDPQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 581.85, ALogP 5.41, HBA 6, HBD 0, PSA 78.87, QED 0.41
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 595.87, ALogP 5.8, HBA 6, HBD 0, PSA 78.87, QED 0.36
Compound (SMILES): CCCCC1C(=O)C(CC2CCOCC2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: KXOYWYHTSWKVEF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 552.8, ALogP 5.77, HBA 6, HBD 0, PSA 75.63, QED 0.43
Compound (SMILES): CCCCC1C(=O)N(Cc2ccc(F)cc2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: FUVFXKANLIQTMS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 563.76, ALogP 5.55, HBA 5, HBD 0, PSA 69.64, QED 0.44
Compound (SMILES): CCCCC1C(=O)N(C[C@H]2CC[C@H](O)CC2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: KTKKRFORUGBGOO-PBFSLTDZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 567.82, ALogP 4.76, HBA 6, HBD 1, PSA 89.87, QED 0.51
Compound (SMILES): CCCCC1C(=O)N(CC2CCN(C(=O)OC)CC2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: HAUTZEUMSRMIPW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 610.84, ALogP 4.69, HBA 7, HBD 0, PSA 99.18, QED 0.44
Compound (SMILES): CCCCC1C(=O)N(CC2CCN(CC(F)F)CC2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: KRUJQWXOSLKLBD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 616.84, ALogP 5.19, HBA 6, HBD 0, PSA 72.88, QED 0.38
Compound (SMILES): CCCOC1CN(S(=O)(=O)C2CC2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: VAHQCHZRDLBPIQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 547.77, ALogP 3.16, HBA 7, HBD 0, PSA 95.94, QED 0.52
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), 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 = 50.12 nM (pChEMBL 7.300000190734863)
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), 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 = 63.1 nM (pChEMBL 7.199999809265137)
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 expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
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), 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 = 39.81 nM (pChEMBL 7.400000095367432)
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: Displacement of fluorescent labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
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: Displacement of fluorescent labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
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 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 578.35, ALogP 3.06, HBA 7, HBD 4, PSA 133.71, QED 0.29
Compound (SMILES): Cc1c(-c2nnc(C3(C(F)(F)F)CC3)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: MMDCROXCPSYZMN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 529.8, ALogP 7.92, HBA 5, HBD 0, PSA 43.6, QED 0.27
Compound (SMILES): Cc1c(-c2nnc(C3(C(F)(F)F)CCC3)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: VFEYQHWUDBGCLI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 9.66 nM (pChEMBL 8.020000457763672)
Descriptors: MW 543.83, ALogP 8.31, HBA 5, HBD 0, PSA 43.6, QED 0.26
Compound (SMILES): Cc1c(-c2nnc(C3(c4ccc(Cl)cc4)CC3)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: LBCPYJYMIVMHOW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 9.41 nM (pChEMBL 8.029999732971191)
Descriptors: MW 572.35, ALogP 9.06, HBA 5, HBD 0, PSA 43.6, QED 0.21
Compound (SMILES): CCCc1c(-c2nnc(C(C)(C)C)o2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: CJCOUDHFAANLGV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 489.83, ALogP 7.8, HBA 5, HBD 0, PSA 56.74, 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
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
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
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
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
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
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
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 573.5, ALogP 5.59, HBA 8, HBD 2, PSA 106.72, QED 0.27
Compound (SMILES): CCOC(=O)C1=C(C)Nc2ccnn2C1c1cccc(Cl)c1Cl
InChIKey: GLTMERODYMIDGG-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by EP voltage clamp technique
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 352.22, ALogP 4.04, HBA 5, HBD 1, PSA 56.15, QED 0.85
Compound (SMILES): COC[C@H]1CCCN1C(=O)C1=C(C)Nc2ccnn2C1c1ccc(Cl)c(Cl)c1
InChIKey: YUQIGBKAJHYJLB-MJTSIZKDSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.33, ALogP 4.12, HBA 5, HBD 1, PSA 59.39, QED 0.81
Compound (SMILES): COC[C@@H]1CCCN1C(=O)C1=C(C)Nc2ccnn2C1c1ccc(Cl)c(Cl)c1
InChIKey: YUQIGBKAJHYJLB-KTQQKIMGSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by EP voltage clamp technique
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 421.33, ALogP 4.12, HBA 5, HBD 1, PSA 59.39, QED 0.81
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)c(Cl)c2)cc1C1CC1
InChIKey: RIJPPXXYGWDYJW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
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: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 (Leu325 to Ala619) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
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: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 (Leu325 to Ala619) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
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: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 (Leu325 to Ala619) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
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: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 (Leu325 to Ala619) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in human 293T cells
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in human 293T cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 541.69, ALogP 4.35, HBA 5, HBD 4, PSA 99.69, QED 0.29
Compound (SMILES): CCCCc1nc2cc(S(=O)(=O)NC3CCCCC3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: YJISKSAPZNMGPI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Antagonist activity at AT1 receptor in rat aortic rings
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 545.71, ALogP 6.4, HBA 5, HBD 2, PSA 101.29, QED 0.24
Compound (SMILES): CCCCc1nc2cc(S(=O)(=O)O)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: WXEBUKFJCZGBIU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Antagonist activity at AT1 receptor in rat aortic rings
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 464.54, ALogP 5.04, HBA 5, HBD 2, PSA 109.49, QED 0.35
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC3(CC2)CCN(S(C)(=O)=O)CC3c2ccccc2)CC1
InChIKey: MEQWCAXCDAYHEV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 539.75, ALogP 3.62, HBA 6, HBD 0, PSA 86.71, QED 0.59
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 expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 445.51, ALogP 2.95, HBA 5, HBD 0, PSA 70.58, QED 0.71
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ncccc3C(F)(F)F)CC1)C(=O)C2
InChIKey: IYRCOCATIXMREE-AUUYWEPGSA-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 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 445.51, ALogP 2.95, HBA 5, HBD 0, PSA 70.58, QED 0.71
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3cc(C(F)(F)F)ccn3)CC1)C(=O)C2
InChIKey: NFEGXFQTMLGKTQ-AUUYWEPGSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
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), 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 = 125.89 nM (pChEMBL 6.900000095367432)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human recombinant DAT expressed in HEK293 cells
Measurement: Ki = 4544 nM (pChEMBL 5.340000152587891)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human recombinant DAT expressed in HEK293 cells
Measurement: Ki = 3661 nM (pChEMBL 5.440000057220459)
Descriptors: MW 295.3, ALogP 4.17, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): CC(C)(C)c1nnc(-c2nc(-c3ccc(Cl)cc3Cl)n(-c3ccc(Cl)cc3)c2C2CC2)o1
InChIKey: XFGFULZQHFDIHL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 79.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 487.82, ALogP 7.72, HBA 5, HBD 0, PSA 56.74, QED 0.3
Compound (SMILES): Cc1c(-c2nnc(C(C)(C)C)o2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIKey: UVYVWFPERHMHQX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 5.81 nM (pChEMBL 8.239999771118164)
Descriptors: MW 506.23, ALogP 7.26, HBA 5, HBD 0, PSA 56.74, QED 0.29
Compound (SMILES): CCc1c(-c2nnc(C(C)(C)C)o2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIKey: UVKVDRSHJZKUQX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 3.15 nM (pChEMBL 8.5)
Descriptors: MW 520.26, ALogP 7.52, HBA 5, HBD 0, PSA 56.74, QED 0.28
Compound (SMILES): CCCc1c(-c2nnc(C(C)(C)C)o2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIKey: PFJXNXFWZBUIHL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 71.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 534.29, ALogP 7.91, HBA 5, HBD 0, PSA 56.74, QED 0.26
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
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
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
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
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
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
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
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 543.48, ALogP 5.58, HBA 7, HBD 2, PSA 97.49, QED 0.3
Compound (SMILES): Cc1cc(C2CCN(CCCF)CC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12
InChIKey: VWELCPLMPPEKOL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 in human liver microsomes using BFC as a substrate
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 512.03, ALogP 4.73, HBA 6, HBD 3, PSA 94.63, QED 0.3
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(N)scc12
InChIKey: HLVGVGCIJRBRQW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in FlpIn-CHO cells assessed as inhibition of R-PIA-mediated ERK1/2 phosphorylation
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 315.35, ALogP 2.21, HBA 7, HBD 1, PSA 87.21, QED 0.75
Compound (SMILES): CCOC(=O)c1nn(-c2cccc(Cl)c2)c(=O)c2c(N)scc12
InChIKey: XXOVWLRNSMIVHV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in FlpIn-CHO cells assessed as inhibition of R-PIA-mediated ERK1/2 phosphorylation
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 349.8, ALogP 2.86, HBA 7, HBD 1, PSA 87.21, QED 0.73
Compound (SMILES): CCOC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)c2c(N)scc12
InChIKey: XUATXCIYBLCUER-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 1460 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 383.35, ALogP 3.22, HBA 7, HBD 1, PSA 87.21, QED 0.7
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(O)cc2)c(=O)c2c(N)scc12
InChIKey: MDHSOKOWTQSGOO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in FlpIn-CHO cells assessed as inhibition of R-PIA-mediated ERK1/2 phosphorylation
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 331.35, ALogP 1.91, HBA 8, HBD 2, PSA 107.44, QED 0.71
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(N)scc12
InChIKey: ZHOXCPCRQLGLIL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in FlpIn-CHO cells assessed as inhibition of R-PIA-mediated ERK1/2 phosphorylation
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 345.38, ALogP 2.21, HBA 8, HBD 1, PSA 96.44, QED 0.73
Compound (SMILES): Cc1cccc(Nc2cc(Cl)nc(SC(C)C(=O)O)n2)c1C
InChIKey: IITOMHQCBQHKGQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 337.83, ALogP 4.06, HBA 5, HBD 2, PSA 75.11, QED 0.49
Compound (SMILES): Cc1cccc(Nc2cc(Cl)nc(SC(C(=O)O)c3ccccc3)n2)c1C
InChIKey: SABFOCWZUFNJNB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 399.9, ALogP 5.41, HBA 5, HBD 2, PSA 75.11, QED 0.33
Compound (SMILES): CCCC#Cc1ccc(-c2c(C)c(C(=O)NN3CC4CCCC4C3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: HTDODMSZAQARTM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 785.1 nM (pChEMBL 6.110000133514404)
Descriptors: MW 527.52, ALogP 6.74, HBA 5, HBD 1, PSA 50.16, QED 0.37
Compound (SMILES): CCCC#Cc1ccc(-c2c(C)c(C(=O)NN3CCCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: BIBYSKLIEXCINZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 1499.2 nM (pChEMBL 5.820000171661377)
Descriptors: MW 515.51, ALogP 6.89, HBA 5, HBD 1, PSA 50.16, QED 0.38
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCC(C)C)s1
InChIKey: LWVHBUZLONVGCX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 385.9 nM (pChEMBL 6.409999847412109)
Descriptors: MW 515.51, ALogP 6.74, HBA 5, HBD 1, PSA 50.16, QED 0.38
Compound (SMILES): Cc1c(C(=O)NN2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCC(C)C)s1
InChIKey: NRXZZIOOVZYSTC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 687.7 nM (pChEMBL 6.159999847412109)
Descriptors: MW 529.54, ALogP 7.13, HBA 5, HBD 1, PSA 50.16, QED 0.36
Compound (SMILES): CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1
InChIKey: SNFYYXUGUBUECJ-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 1 min by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 377.52, ALogP 5.66, HBA 6, HBD 1, PSA 55.63, QED 0.45
Compound (SMILES): CCOC(=O)CN(Cc1ccccc1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: DGMZDFYKEDQPRK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 502.62, ALogP 4.21, HBA 7, HBD 2, PSA 101.11, QED 0.24