lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)N(CC)CCNc4ccccc4)ccc3OC(C)(C)[C@H]2O)cc1
InChIKey: QKIYRCPRFNAXAQ-IZLXSDGUSA-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 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 551.71, ALogP 4.37, HBA 6, HBD 3, PSA 107.97, QED 0.35
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)N4CCC[C@H]4CNc4c(C)cccc4C)ccc3OC(C)(C)[C@H]2O)cc1
InChIKey: ZGNURVKJDROBKC-RVQNBHMFSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 591.77, ALogP 5.13, HBA 6, HBD 3, PSA 107.97, QED 0.34
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)N4CCC[C@@H]4CNc4c(C)cccc4C)ccc3OC(C)(C)[C@H]2O)cc1
InChIKey: ZGNURVKJDROBKC-NSQROVRMSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 591.77, ALogP 5.13, HBA 6, HBD 3, PSA 107.97, QED 0.34
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)N(CC)[C@H]4CCN(Cc5ccccc5)C4)ccc3OC(C)(C)[C@H]2O)cc1
InChIKey: BKOPWXFJVJIOMD-XGNZJKERSA-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 591.77, ALogP 4.54, HBA 6, HBD 2, PSA 99.18, QED 0.38
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)N(CC)[C@@H]4CCN(Cc5ccccc5)C4)ccc3OC(C)(C)[C@H]2O)cc1
InChIKey: BKOPWXFJVJIOMD-KPNCYPGSSA-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 591.77, ALogP 4.54, HBA 6, HBD 2, PSA 99.18, QED 0.38
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)n4nc(-c5ccccc5)cc4N)ccc3OC(C)(C)[C@H]2O)cc1
InChIKey: TUAUXGUOYDDDKI-SXOMAYOGSA-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 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 546.65, ALogP 3.93, HBA 8, HBD 3, PSA 136.54, QED 0.33
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)NCCc4ccccn4)ccc3OC(C)(C)[C@H]2O)cc1
InChIKey: UVWFRVSWZOPUFQ-RPBOFIJWSA-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 509.63, ALogP 3.17, HBA 6, HBD 3, PSA 117.62, QED 0.43
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)NCCc4c[nH]cn4)ccc3OC(C)(C)[C@H]2O)cc1
InChIKey: BCMDZHVBGMSNLW-PKTZIBPZSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.61, ALogP 2.5, HBA 6, HBD 4, PSA 133.41, QED 0.38
Compound (SMILES): CC1(C)Oc2ccc(C(=O)NCCc3ccccc3)cc2[C@@H](NS(=O)(=O)c2ccccc2)[C@@H]1O
InChIKey: MVURCXHVWSHYQY-RPWUZVMVSA-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 480.59, ALogP 3.21, HBA 5, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): CC1(C)Oc2ccc(C(=O)NCCc3ccccc3)cc2[C@@H](NS(=O)(=O)c2ccc(C(F)(F)F)cc2)[C@@H]1O
InChIKey: ILUSBUCMQFNCGG-RPWUZVMVSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 548.58, ALogP 4.23, HBA 5, HBD 3, PSA 104.73, QED 0.41
Compound (SMILES): CC1=C(C(=O)O)C(c2ccc(OCCn3c4ccccc4c4ccccc43)cc2)NC(=O)N1
InChIKey: MWYILUFIXQCFSK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from PPAR gamma
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 441.49, ALogP 4.59, HBA 4, HBD 3, PSA 92.59, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)NCCc4ccccc4)ccc3OC(C)(C)[C@H]2O)cc1
InChIKey: ZJBLYIPAKJHYOO-RPBOFIJWSA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 494.61, ALogP 3.52, HBA 5, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): COc1cc(C2NC(=O)NC(C)=C2C(=O)O)ccc1OCCn1c2ccccc2c2ccccc21
InChIKey: IGGXBDWNONCXSJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from PPAR gamma
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 471.51, ALogP 4.59, HBA 5, HBD 3, PSA 101.82, QED 0.37
Compound (SMILES): COc1cccc2c1c1ccccc1n2CCOc1ccc(C2NC(=O)NC(C)=C2C(=O)O)cc1
InChIKey: YOSYIUMSAAJACT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from PPAR gamma
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 471.51, ALogP 4.59, HBA 5, HBD 3, PSA 101.82, QED 0.37
Compound (SMILES): Cc1cccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)NCCc4ccccc4)ccc3OC(C)(C)[C@H]2O)c1
InChIKey: GQXRQNOUGMZFKZ-RPBOFIJWSA-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 494.61, ALogP 3.52, HBA 5, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): CC1=C(C(=O)O)C(c2ccc(OCCOc3cccc4[nH]c5ccccc5c34)cc2)NC(=O)N1
InChIKey: QKGBYQCWJWSMFK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from PPAR gamma
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 457.49, ALogP 4.49, HBA 4, HBD 4, PSA 112.68, QED 0.31
Compound (SMILES): CC1=C(C(=O)O)C(c2ccc(OCCCOc3cccc4[nH]c5ccccc5c34)cc2)NC(=O)N1
InChIKey: JWLPWMIYHMSUBT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from PPAR gamma
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 471.51, ALogP 4.88, HBA 4, HBD 4, PSA 112.68, QED 0.27
Compound (SMILES): CC1(C)Oc2ccc(C(=O)NCCc3ccccc3)cc2[C@@H](NS(=O)(=O)c2ccccc2OC(F)(F)F)[C@@H]1O
InChIKey: FTXHDGBKIZXPRJ-RPWUZVMVSA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 564.58, ALogP 4.11, HBA 6, HBD 3, PSA 113.96, QED 0.38
Compound (SMILES): CC1=C(C(=O)O)C(c2ccc(OCCOc3cccc4ccc(C)nc34)cc2)NC(=O)N1
InChIKey: KMMLBPMQPHFRKX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from PPAR gamma
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 433.46, ALogP 3.71, HBA 5, HBD 3, PSA 109.78, QED 0.49
Compound (SMILES): CC1(C)Oc2ccc(C(=O)NCCc3ccccc3)cc2[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H]1O
InChIKey: QMIKLQYFHMZDQR-RPWUZVMVSA-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 498.58, ALogP 3.35, HBA 5, HBD 3, PSA 104.73, QED 0.46
Compound (SMILES): COc1cc(C2NC(=O)NC(C)=C2C(=O)O)ccc1OCCOc1cccc2ccc(C)nc12
InChIKey: CICOLAHSKDDBJB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from PPAR gamma
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 463.49, ALogP 3.72, HBA 6, HBD 3, PSA 119.01, QED 0.44
Compound (SMILES): CC1=C(C(=O)O)C(c2ccc(OCCCn3ccc4cccnc43)cc2)NC(=O)N1
InChIKey: QHTAMMKXYVRWJU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from PPAR gamma
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 406.44, ALogP 3.22, HBA 5, HBD 3, PSA 105.48, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)NCCc4ccccc4)ccc3OC(C)(C)[C@H]2O)cc1
InChIKey: CGEHKOBNDHVFSK-RPBOFIJWSA-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 510.61, ALogP 3.22, HBA 6, HBD 3, PSA 113.96, QED 0.43
Compound (SMILES): CC1=C(C(=O)O)C(c2ccc(OCCn3ccc4cccnc43)cc2)NC(=O)N1
InChIKey: ARNSDDHVNJIHDL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from PPAR gamma
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 392.42, ALogP 2.83, HBA 5, HBD 3, PSA 105.48, QED 0.6
Compound (SMILES): COc1cc(C2NC(=O)NC(C)=C2C(=O)O)ccc1OCCn1ccc2cccnc21
InChIKey: OHODAAMIQQACIO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from PPAR gamma
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 422.44, ALogP 2.84, HBA 6, HBD 3, PSA 114.71, QED 0.54
Compound (SMILES): CC1(C)Oc2ccc(C(=O)NCCc3ccccc3)cc2[C@@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1O
InChIKey: KVYYCMFVDQMOEJ-RPWUZVMVSA-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 525.58, ALogP 3.12, HBA 7, HBD 3, PSA 147.87, QED 0.3
Compound (SMILES): CC1=C(C(=O)O)C(c2ccc(OCCOc3cc(C)nc4ccccc34)cc2)NC(=O)N1
InChIKey: SUQBZXDKAQOCKW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from PPAR gamma
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 433.46, ALogP 3.71, HBA 5, HBD 3, PSA 109.78, QED 0.49
Compound (SMILES): COc1cc(C2NC(=O)NC(C)=C2C(=O)O)ccc1OCCOc1cc(C)nc2ccccc12
InChIKey: VHLJKBLSYDFWIN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from PPAR gamma
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 463.49, ALogP 3.72, HBA 6, HBD 3, PSA 119.01, QED 0.44
Compound (SMILES): CC1=C(C(=O)O)C(c2ccc(OCCCOc3cc(C)nc4ccccc34)cc2)NC(=O)N1
InChIKey: HJRQGDBEXBTKJY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from PPAR gamma
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 447.49, ALogP 4.1, HBA 5, HBD 3, PSA 109.78, QED 0.45
Compound (SMILES): CCCCN([C@@H]1c2cc(C(=O)NCCc3ccccc3)ccc2OC(C)(C)[C@H]1O)S(=O)(=O)c1ccc(CC)cc1
InChIKey: MJJYOGKDYSSXAT-IHLOFXLRSA-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 564.75, ALogP 5.29, HBA 5, HBD 2, PSA 95.94, QED 0.33
Compound (SMILES): CC1=C(C(=O)O)C(c2ccc(OCCOc3ccc(C(=O)c4ccc(Cl)cc4)cc3)cc2)NC(=O)N1
InChIKey: RNBGYLYPDXKVRC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from PPAR gamma
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 506.94, ALogP 4.74, HBA 5, HBD 3, PSA 113.96, QED 0.29
Compound (SMILES): CCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H]2c3cc(C(=O)NCCc4ccccc4)ccc3OC(C)(C)[C@H]2O)cc1
InChIKey: IZQXBIZBTSMFMW-IHLOFXLRSA-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 564.75, ALogP 5.14, HBA 5, HBD 2, PSA 95.94, QED 0.36
Compound (SMILES): CCc1ccc(S(=O)(=O)N(CC(C)(C)C)[C@@H]2c3cc(C(=O)NCCc4ccccc4)ccc3OC(C)(C)[C@H]2O)cc1
InChIKey: SEAGSBLGYSAWFW-IHLOFXLRSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 578.78, ALogP 5.53, HBA 5, HBD 2, PSA 95.94, QED 0.35
Compound (SMILES): CCc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H]2c3cc(C(=O)NCCc4ccccc4)ccc3OC(C)(C)[C@H]2O)cc1
InChIKey: RFJFPAJIZZZGKJ-ZWXJPIIXSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 599.75, ALogP 5.08, HBA 6, HBD 2, PSA 108.83, QED 0.26
Compound (SMILES): CCc1ccc(S(=O)(=O)N(Cc2ccccn2)[C@@H]2c3cc(C(=O)NCCc4ccccc4)ccc3OC(C)(C)[C@H]2O)cc1
InChIKey: MYPGAHYPJUQECR-ZWXJPIIXSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 599.75, ALogP 5.08, HBA 6, HBD 2, PSA 108.83, QED 0.26
Compound (SMILES): CCc1ccc(S(=O)(=O)N(Cc2c[nH]cn2)[C@@H]2c3cc(C(=O)NCCc4ccccc4)ccc3OC(C)(C)[C@H]2O)cc1
InChIKey: ICGQHBWRNYOVPM-IHLOFXLRSA-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 588.73, ALogP 4.41, HBA 6, HBD 3, PSA 124.62, QED 0.25
Compound (SMILES): CCCCCOC(=O)c1cc(O)c(-c2cc(C)cc(C)c2)c(O)c1
InChIKey: CHWBADWVZSYNNL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 328.41, ALogP 4.73, HBA 4, HBD 2, PSA 66.76, QED 0.59
Compound (SMILES): CCCCCOC(=O)c1cc(O)c(-c2cc(C)cc(C)c2)c(OC)c1
InChIKey: KEGKPAUPNMAKJM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 342.44, ALogP 5.03, HBA 4, HBD 1, PSA 55.76, QED 0.57
Compound (SMILES): CCCCCOC(=O)c1cc(OC)c(-c2cc(C)cc(C)c2)c(OC)c1
InChIKey: CTRBVHCPNSITHF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.46, ALogP 5.33, HBA 4, HBD 0, PSA 44.76, QED 0.47
Compound (SMILES): CCCCCOC(=O)c1cc(O)c(-c2ccccc2)c(O)c1
InChIKey: HTSPNLBZEUOPLA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 300.35, ALogP 4.11, HBA 4, HBD 2, PSA 66.76, QED 0.62
Compound (SMILES): CCCCOC(=O)c1cc(O)c(-c2cc(C)cc(C)c2)c(O)c1
InChIKey: MEZJPTGWTFTVRO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 314.38, ALogP 4.34, HBA 4, HBD 2, PSA 66.76, QED 0.64
Compound (SMILES): COC(=O)c1cc(O)c(-c2cc(C)cc(C)c2)c(O)c1
InChIKey: XGRHHQMNFRUOEQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.3, ALogP 3.17, HBA 4, HBD 2, PSA 66.76, QED 0.82
Compound (SMILES): COC(=O)c1cc(O)c(-c2cc(C)cc(C)c2)c(OC)c1
InChIKey: QAABUQKIFMAMGD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 286.33, ALogP 3.47, HBA 4, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): Cc1cc(C)cc(-c2c(O)cc(C(=O)O)cc2O)c1
InChIKey: XGSSKHPISKJQLS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 258.27, ALogP 3.08, HBA 3, HBD 3, PSA 77.76, QED 0.77
Compound (SMILES): COc1cc(C(=O)O)cc(O)c1-c1cc(C)cc(C)c1
InChIKey: LFAUFWJANSSNBQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.3, ALogP 3.38, HBA 3, HBD 2, PSA 66.76, QED 0.9
Compound (SMILES): COc1cc(C(=O)O)cc(OC)c1-c1cc(C)cc(C)c1
InChIKey: BVIFLPOBJJYFHU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 286.33, ALogP 3.69, HBA 3, HBD 1, PSA 55.76, QED 0.93
Compound (SMILES): c1coc(CNc2ncnc3[nH]cnc23)c1
InChIKey: QANMHLXAZMSUEX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 215.22, ALogP 1.56, HBA 5, HBD 2, PSA 79.63, QED 0.69
Compound (SMILES): c1ccc(CNc2ncnc3[nH]cnc23)cc1
InChIKey: NWBJYWHLCVSVIJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 225.25, ALogP 1.97, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@H]2c3cc(C(=O)NCCc4ccccc4)ccc3OC(C)(C)[C@@H]2O)cc1
InChIKey: KVLWICDLPIAHCA-IZZNHLLZSA-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 508.64, ALogP 3.77, HBA 5, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@H]2c3cc(C(=O)N4CCC[C@H]4CNc4c(C)cccc4C)ccc3OC(C)(C)[C@@H]2O)cc1
InChIKey: ZGNURVKJDROBKC-LGXAAPQCSA-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 591.77, ALogP 5.13, HBA 6, HBD 3, PSA 107.97, QED 0.34
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@H]2c3cc(C(=O)N4CCC[C@@H]4CNc4c(C)cccc4C)ccc3OC(C)(C)[C@@H]2O)cc1
InChIKey: ZGNURVKJDROBKC-SDDUWZMOSA-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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 591.77, ALogP 5.13, HBA 6, HBD 3, PSA 107.97, QED 0.34
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@H]2c3cc(C(=O)N(CC)[C@H]4CCN(Cc5ccccc5)C4)ccc3OC(C)(C)[C@@H]2O)cc1
InChIKey: BKOPWXFJVJIOMD-HOSFBAFGSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 591.77, ALogP 4.54, HBA 6, HBD 2, PSA 99.18, QED 0.38
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@H]2c3cc(C(=O)N(CC)[C@@H]4CCN(Cc5ccccc5)C4)ccc3OC(C)(C)[C@@H]2O)cc1
InChIKey: BKOPWXFJVJIOMD-SATCGAIXSA-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 591.77, ALogP 4.54, HBA 6, HBD 2, PSA 99.18, QED 0.38
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@H]2CC(C)(C)Oc3ccc(C(=O)N4CCC[C@H]4CNc4c(C)cccc4C)cc32)cc1
InChIKey: DGYGUUNNQADDNC-WNJJXGMVSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 575.78, ALogP 6.16, HBA 5, HBD 2, PSA 87.74, QED 0.34
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(CNCCc4ccccc4)ccc3OC(C)(C)[C@H]2O)cc1
InChIKey: RRFYNWHHWWURDL-SXOMAYOGSA-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 494.66, ALogP 4.13, HBA 5, HBD 3, PSA 87.66, QED 0.39
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=N)NCCc4ccccc4)ccc3OC(C)(C)[C@H]2O)cc1
InChIKey: IPIWYXVVZDAUNS-FTJBHMTQSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.66, ALogP 3.96, HBA 5, HBD 4, PSA 111.51, QED 0.27
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(S(=O)(=O)NCCc4ccccc4)ccc3OC(C)(C)[C@H]2O)cc1
InChIKey: SWDIYZXBNRXAOT-FTJBHMTQSA-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 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 544.7, ALogP 3.32, HBA 6, HBD 3, PSA 121.8, QED 0.38
Compound (SMILES): CC(S)C(=O)NCCCN
InChIKey: SZRLWIWKHLYZHF-UHFFFAOYSA-N
Target: RmtA (SINGLE PROTEIN), Emericella nidulans
UniProt: Q5VLE3
Assay: Inhibition of Aspergillus nidulans RmtA by TRF assay
Measurement: IC50 = 46800 nM (pChEMBL 4.329999923706055)
Descriptors: MW 162.26, ALogP -0.23, HBA 3, HBD 3, PSA 55.12, QED 0.39
Compound (SMILES): CC(SC1c2ccccc2Oc2ccccc21)C(=O)NCCNC(=O)C(C)SC1c2ccccc2Oc2ccccc21
InChIKey: KBXOGBYQKMAAIA-UHFFFAOYSA-N
Target: RmtA (SINGLE PROTEIN), Emericella nidulans
UniProt: Q5VLE3
Assay: Inhibition of Aspergillus nidulans RmtA by TRF assay
Measurement: IC50 = 46200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 596.77, ALogP 7.25, HBA 6, HBD 2, PSA 76.66, QED 0.2
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCC(c4ccccc4OC(C)C)CC3)CC2)cc1OC
InChIKey: ACYCBNFGNBHQEP-ZRZAMGCNSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic Alpha-1A receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 516.7, ALogP 4.96, HBA 6, HBD 1, PSA 77.1, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](N3CCC(c4ccccc4OC(C)C)CC3)CC2)cc1OC
InChIKey: ACYCBNFGNBHQEP-YHBQERECSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1a receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 516.7, ALogP 4.96, HBA 6, HBD 1, PSA 77.1, QED 0.51
Compound (SMILES): CC(C)Oc1ccccc1C1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccc(F)c(F)c3)CC2)CC1
InChIKey: NHRXMVNDSUMAIN-OYRHEFFESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1a receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 492.63, ALogP 5.22, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): CC(C)Oc1ccccc1C1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccc(F)c(F)c3)CC2)CC1
InChIKey: NHRXMVNDSUMAIN-MEMLXQNLSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1a receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 492.63, ALogP 5.22, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCC(c4ccccc4OC4CC4)CC3)CC2)cc1OC
InChIKey: JFRXSPVSGNWHOD-SZPZYZBQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1a receptor
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 514.69, ALogP 4.71, HBA 6, HBD 1, PSA 77.1, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](N3CCC(c4ccccc4OC4CC4)CC3)CC2)cc1OC
InChIKey: JFRXSPVSGNWHOD-HZCBDIJESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1a receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 514.69, ALogP 4.71, HBA 6, HBD 1, PSA 77.1, QED 0.52
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCC(c3ccccc3OC3CC3)CC2)CC1
InChIKey: CQABPCACTMBCQC-SZPZYZBQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1a receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 519.11, ALogP 5.36, HBA 5, HBD 1, PSA 67.87, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N[C@H]1CC[C@H](N2CCC(c3ccccc3OC3CC3)CC2)CC1
InChIKey: CQABPCACTMBCQC-HZCBDIJESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1a receptor
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 519.11, ALogP 5.36, HBA 5, HBD 1, PSA 67.87, QED 0.51
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@H](N2CCC(c3ccccc3OC3CC3)CC2)CC1)c1cc(Cl)ccc1F
InChIKey: LVDRNYWTLKUNNT-OYRHEFFESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1a receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 507.07, ALogP 5.49, HBA 4, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](N2CCC(c3ccccc3OC3CC3)CC2)CC1)c1cc(Cl)ccc1F
InChIKey: LVDRNYWTLKUNNT-MEMLXQNLSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1a receptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 507.07, ALogP 5.49, HBA 4, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@H](N2CCC(c3ccccc3OC3CC3)CC2)CC1)c1ccc2c(c1)OCO2
InChIKey: ZIIYCNPQTIYWFF-OYRHEFFESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1a receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 498.65, ALogP 4.43, HBA 6, HBD 1, PSA 77.1, QED 0.61
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](N2CCC(c3ccccc3OC3CC3)CC2)CC1)c1ccc2c(c1)OCO2
InChIKey: ZIIYCNPQTIYWFF-MEMLXQNLSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1a receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 498.65, ALogP 4.43, HBA 6, HBD 1, PSA 77.1, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCC(c4ccccc4OCC(F)(F)F)CC3)CC2)cc1OC
InChIKey: USIWFTPEBGPOSA-OYRHEFFESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1a receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 556.65, ALogP 5.11, HBA 6, HBD 1, PSA 77.1, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](N3CCC(c4ccccc4OCC(F)(F)F)CC3)CC2)cc1OC
InChIKey: USIWFTPEBGPOSA-MEMLXQNLSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1a receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 556.65, ALogP 5.11, HBA 6, HBD 1, PSA 77.1, QED 0.46
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@H](N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1)c1ccc2c(c1)OCCO2
InChIKey: PPAIEDLGYFCKEB-OYRHEFFESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1a receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 554.63, ALogP 4.87, HBA 6, HBD 1, PSA 77.1, QED 0.53
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1)c1ccc2c(c1)OCCO2
InChIKey: PPAIEDLGYFCKEB-MEMLXQNLSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1a receptor
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 554.63, ALogP 4.87, HBA 6, HBD 1, PSA 77.1, QED 0.53
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1
InChIKey: WDZOSSNSOBKEMP-OYRHEFFESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1a receptor
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 561.07, ALogP 5.76, HBA 5, HBD 1, PSA 67.87, QED 0.44
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N[C@H]1CC[C@H](N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1
InChIKey: WDZOSSNSOBKEMP-MEMLXQNLSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1a receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 561.07, ALogP 5.76, HBA 5, HBD 1, PSA 67.87, QED 0.44
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@H](N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1)c1cc(Cl)ccc1F
InChIKey: HNTIGZIKHBPAFD-BGYRXZFFSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1a receptor
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 549.03, ALogP 5.89, HBA 4, HBD 1, PSA 58.64, QED 0.44
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1)c1cc(Cl)ccc1F
InChIKey: HNTIGZIKHBPAFD-MXVIHJGJSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1a receptor
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 549.03, ALogP 5.89, HBA 4, HBD 1, PSA 58.64, QED 0.44
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@H](N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1)c1cccc(OC(F)F)c1
InChIKey: RVPGPLCUKORXKA-BGYRXZFFSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1a receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 562.6, ALogP 5.7, HBA 5, HBD 1, PSA 67.87, QED 0.4
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1)c1cccc(OC(F)F)c1
InChIKey: RVPGPLCUKORXKA-MXVIHJGJSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1a receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 562.6, ALogP 5.7, HBA 5, HBD 1, PSA 67.87, QED 0.4
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@H](N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1)c1ccc(OC(F)F)cc1
InChIKey: GAFGMUJBSNDSHX-BGYRXZFFSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1a receptor
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 562.6, ALogP 5.7, HBA 5, HBD 1, PSA 67.87, QED 0.4
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1)c1ccc(OC(F)F)cc1
InChIKey: GAFGMUJBSNDSHX-MXVIHJGJSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1a receptor
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 562.6, ALogP 5.7, HBA 5, HBD 1, PSA 67.87, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCC(c4ccccc4OCCF)CC3)CC2)cc1OC
InChIKey: NZOIFXLLVJGITJ-SZPZYZBQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1a receptor
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 520.67, ALogP 4.52, HBA 6, HBD 1, PSA 77.1, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](N3CCC(c4ccccc4OCCF)CC3)CC2)cc1OC
InChIKey: NZOIFXLLVJGITJ-HZCBDIJESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1a receptor
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 520.67, ALogP 4.52, HBA 6, HBD 1, PSA 77.1, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCC(c4ccccc4OCC(F)F)CC3)CC2)cc1OC
InChIKey: QLLKZBYEHJGRHK-OYRHEFFESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1a receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 538.66, ALogP 4.82, HBA 6, HBD 1, PSA 77.1, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](N3CCC(c4ccccc4OCC(F)F)CC3)CC2)cc1OC
InChIKey: QLLKZBYEHJGRHK-MEMLXQNLSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1a receptor
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 538.66, ALogP 4.82, HBA 6, HBD 1, PSA 77.1, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCC(c4ccc(F)cc4OC(C)C)CC3)CC2)cc1OC
InChIKey: FEQSGCAJKJDTEE-ZRZAMGCNSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1a receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 534.69, ALogP 5.1, HBA 6, HBD 1, PSA 77.1, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](N3CCC(c4ccc(F)cc4OC(C)C)CC3)CC2)cc1OC
InChIKey: FEQSGCAJKJDTEE-YHBQERECSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1a receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 534.69, ALogP 5.1, HBA 6, HBD 1, PSA 77.1, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCC(c4cc(F)ccc4OC(C)C)CC3)CC2)cc1OC
InChIKey: AEJCTJSNUNXYQL-ZRZAMGCNSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1a receptor
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 534.69, ALogP 5.1, HBA 6, HBD 1, PSA 77.1, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](N3CCC(c4cc(F)ccc4OC(C)C)CC3)CC2)cc1OC
InChIKey: AEJCTJSNUNXYQL-YHBQERECSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1a receptor
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 534.69, ALogP 5.1, HBA 6, HBD 1, PSA 77.1, QED 0.48
Compound (SMILES): Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(C)c(O)c3c(c1O2)C(O)OC3=O
InChIKey: IEVVSJFLBYOUCJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.29, ALogP 2.01, HBA 9, HBD 3, PSA 139.59, QED 0.39
Compound (SMILES): c1cnc2sc3c(N4CCOCC4)ncnc3c2c1
InChIKey: AWGGGZJVYBRJGU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha by SPA assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 272.33, ALogP 2.08, HBA 6, HBD 0, PSA 51.14, QED 0.68
Compound (SMILES): c1cnc2oc3c(N4CCOCC4)ncnc3c2c1
InChIKey: MICIOIFPRCWFRQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha by SPA assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 256.26, ALogP 1.61, HBA 6, HBD 0, PSA 64.28, QED 0.66
Compound (SMILES): c1cnc2[nH]c3c(N4CCOCC4)ncnc3c2c1
InChIKey: ZIAGFGSYEDVFFA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha by SPA assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 255.28, ALogP 1.34, HBA 5, HBD 1, PSA 66.93, QED 0.71
Compound (SMILES): c1ccc(-c2nc(N3CCOCC3)c3sc4ncccc4c3n2)cc1
InChIKey: KABUJZYOOVQZPG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha by SPA assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 348.43, ALogP 3.74, HBA 6, HBD 0, PSA 51.14, QED 0.55
Compound (SMILES): c1ccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)cc1
InChIKey: NVQCHUVXJRWAFQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha by SPA assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 332.36, ALogP 3.27, HBA 6, HBD 0, PSA 64.28, QED 0.56
Compound (SMILES): c1ccc(-c2nc(N3CCOCC3)c3sc4ccccc4c3n2)cc1
InChIKey: UYCZQGASZWBHHA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha by SPA assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 347.44, ALogP 4.35, HBA 5, HBD 0, PSA 38.25, QED 0.54
Compound (SMILES): Oc1ccccc1-c1nc(N2CCOCC2)c2oc3ncccc3c2n1
InChIKey: OWJSSUTXEPXHHS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha by SPA assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@@]14O[C@]5(C2C1=O)[C@@](O)(CC[C@H]1[C@H]4C[C@@H]2O[C@@]24CC=CC(=O)[C@]14C)C(=O)O[C@@]35C
InChIKey: VSLWNSSUMFSGFF-LRODIAEASA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Inhibition of TNFalpha-induced IkappaBalpha (unknown origin) phosphorylation expressed in human HeLa cells pretreated 30 mins before TNFalpha addition measured up to 120 mins by ELISA in presence of proteasome inhibitor MG-132
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 526.54, ALogP 0.77, HBA 10, HBD 1, PSA 137.96, QED 0.36
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)COCC(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: RRKKJYBCPXAJAO-IBGZPJMESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Inhibition of human C3a receptor expressed on HMC1 cells by SPA assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 412.49, ALogP 1.67, HBA 4, HBD 5, PSA 137.53, QED 0.2
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc(C(c2ccccc2)c2ccccc2)o1)C(=O)O
InChIKey: KQTJPESSNDKYIC-SFHVURJKSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Inhibition of human C3a receptor expressed on HMC1 cells by SPA assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 434.5, ALogP 2.91, HBA 4, HBD 5, PSA 141.44, QED 0.19
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1ccc(-c2cccc(F)c2)o1)C(=O)O
InChIKey: XPZPCFGXPMYJRX-GFCCVEGCSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Inhibition of human C3a receptor expressed on HMC1 cells by SPA assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 362.36, ALogP 1.53, HBA 4, HBD 5, PSA 141.44, QED 0.27
Compound (SMILES): Cc1cccc(-c2ccc(C(=O)N[C@H](CCCNC(=N)N)C(=O)O)o2)c1
InChIKey: UAVGAUOAFYALBF-CYBMUJFWSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Inhibition of human C3a receptor expressed on HMC1 cells by SPA assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 358.4, ALogP 1.7, HBA 4, HBD 5, PSA 141.44, QED 0.28
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N[C@H](CCCNC(=N)N)C(=O)O)o2)c1
InChIKey: NLTNSAPSWHBRGB-CYBMUJFWSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Inhibition of human C3a receptor expressed on HMC1 cells by SPA assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 374.4, ALogP 1.4, HBA 5, HBD 5, PSA 150.67, QED 0.25
Compound (SMILES): CCOc1cccc(-c2ccc(C(=O)N[C@H](CCCNC(=N)N)C(=O)O)o2)c1
InChIKey: SHKAGBVGDWCHGH-CQSZACIVSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Inhibition of human C3a receptor expressed on HMC1 cells by SPA assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 388.42, ALogP 1.79, HBA 5, HBD 5, PSA 150.67, QED 0.24
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1ccc(-c2cccc(CO)c2)o1)C(=O)O
InChIKey: PSZBFXBOTCEAMC-CYBMUJFWSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Inhibition of human C3a receptor expressed on HMC1 cells by SPA assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 374.4, ALogP 0.89, HBA 5, HBD 6, PSA 161.67, QED 0.22
Compound (SMILES): N#Cc1cccc(-c2ccc(C(=O)N[C@H](CCCNC(=N)N)C(=O)O)o2)c1
InChIKey: SXNDNKCFYGCOIJ-CYBMUJFWSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Inhibition of human C3a receptor expressed on HMC1 cells by SPA assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 369.38, ALogP 1.26, HBA 5, HBD 5, PSA 165.23, QED 0.27
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1ccc(-c2cccc(Cl)c2)o1)C(=O)O
InChIKey: CXXNMJZTRZBPCP-GFCCVEGCSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Inhibition of human C3a receptor expressed on HMC1 cells by SPA assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 378.82, ALogP 2.05, HBA 4, HBD 5, PSA 141.44, QED 0.27
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1ccc(-c2ccc(F)c(Cl)c2)o1)C(=O)O
InChIKey: FBNZRFLYJMGQAK-GFCCVEGCSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Inhibition of human C3a receptor expressed on HMC1 cells by SPA assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 396.81, ALogP 2.19, HBA 4, HBD 5, PSA 141.44, QED 0.26
Compound (SMILES): Cc1ccc(Cl)cc1-c1ccc(C(=O)N[C@H](CCCNC(=N)N)C(=O)O)o1
InChIKey: AGBGPYUVINQNMB-CYBMUJFWSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Inhibition of human C3a receptor expressed on HMC1 cells by SPA assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 392.84, ALogP 2.35, HBA 4, HBD 5, PSA 141.44, QED 0.27
Compound (SMILES): CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)Nc1ccccc1
InChIKey: VZMMUQFHUUOVEM-KAYWLYCHSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMGCoA reductase
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 576.64, ALogP 6.45, HBA 5, HBD 4, PSA 111.79, QED 0.15
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)O
InChIKey: BMFDMQDESJMJEZ-GFCCVEGCSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Inhibition of human C3a receptor expressed on HMC1 cells by SPA assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 413.26, ALogP 2.7, HBA 4, HBD 5, PSA 141.44, QED 0.26
Compound (SMILES): CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c3ccccc3n(-c3ccccc3)c(=O)c21.[Na+]
InChIKey: ZGIJLCSISJPFOV-JIMLSGQQSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMGCoA reductase
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 556.63, ALogP 5.85, HBA 6, HBD 3, PSA 104.69, QED 0.2
Compound (SMILES): CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c1C(=O)N(c1ccccc1)Cc1ccccc1-2.[Na+]
InChIKey: OWQHDNOXTNYQBS-CNZCJKERSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMGCoA reductase
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 570.66, ALogP 6.22, HBA 5, HBD 3, PSA 103, QED 0.21
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1ccc(-c2csc3ccccc23)o1)C(=O)O
InChIKey: PYZNBBYPVGKNBF-CYBMUJFWSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Inhibition of human C3a receptor expressed on HMC1 cells by SPA assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 400.46, ALogP 2.61, HBA 5, HBD 5, PSA 141.44, QED 0.22
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1ccc(-c2cccc3c2oc2ccccc23)o1)C(=O)O
InChIKey: BBXRNOGBZXRXGU-MRXNPFEDSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Inhibition of human C3a receptor expressed on HMC1 cells by SPA assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 434.45, ALogP 3.29, HBA 5, HBD 5, PSA 154.58, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1ccc(-c2cccc(Cl)c2)cc1)C(=O)O
InChIKey: KSUDJVTZGHCAMM-MRXNPFEDSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Inhibition of human C3a receptor expressed on HMC1 cells by SPA assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 388.86, ALogP 2.45, HBA 3, HBD 5, PSA 128.3, QED 0.27
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1cccc(-c2cccc(Cl)c2)c1)C(=O)O
InChIKey: AIOHYTJWSYOEPD-MRXNPFEDSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Inhibition of human C3a receptor expressed on HMC1 cells by SPA assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 388.86, ALogP 2.45, HBA 3, HBD 5, PSA 128.3, QED 0.27
Compound (SMILES): CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c3ccccc3n(-c3cccc(F)c3)c(=O)c21.[Na+]
InChIKey: XVSQSSWYHPGJJA-JIMLSGQQSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMGCoA reductase
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 574.62, ALogP 5.99, HBA 6, HBD 3, PSA 104.69, QED 0.19