lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O
InChIKey: ZBVKEHDGYSLCCC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.45, ALogP 4.61, HBA 3, HBD 1, PSA 71.44, QED 0.55
Compound (SMILES): CC1(C)OC(=O)C(OC2CCCCC2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: XJWSIWJICISLID-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 1 in human whole blood assay
Measurement: IC50 > 58000 nM (pChEMBL 4.236999988555908)
Descriptors: MW 364.46, ALogP 3.49, HBA 5, HBD 0, PSA 69.67, QED 0.77
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1cccc(Br)c1
InChIKey: SGZNRTIACHKVSZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 459.41, ALogP 5.34, HBA 3, HBD 1, PSA 49.41, QED 0.52
Compound (SMILES): Cc1ccccc1CN(Cc1ccccc1)c1cccc(NS(C)(=O)=O)c1C
InChIKey: AHANXDAYKXJBKN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Functional activity towards human Glucocorticoid receptor in genetically engineered cell line containing glucocorticoid response element and reporter gene encoding a secreted form of alkaline phosphatase
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 394.54, ALogP 4.88, HBA 3, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1
InChIKey: ZTVQQQVZCWLTDF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from LAL/HA/BR guinea pig brain sigma1 receptor incubated for 90 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.45, ALogP 2, HBA 6, HBD 0, PSA 76.15, QED 0.68
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1cccc(F)c1
InChIKey: VGHRHXPQBUFGBY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Functional activity towards human Glucocorticoid receptor in genetically engineered cell line containing glucocorticoid response element and reporter gene encoding a secreted form of alkaline phosphatase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 398.5, ALogP 4.71, HBA 3, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2cccnc2)C(=O)O)cc1
InChIKey: GMZQXSJOGNIVAK-VXKWHMMOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]MAdCAM-Ig binding to human integrin alpha4-beta7 of RPMI-8866 cells
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 475.55, ALogP 3.55, HBA 6, HBD 2, PSA 100.99, QED 0.49
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2ccc([N+](=O)[O-])cc2)C(=O)O)cc1
InChIKey: AAQGLFLATBVJPM-GOTSBHOMSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]MAdCAM-Ig binding to human integrin alpha4-beta7 of RPMI-8866 cells
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 519.55, ALogP 4.06, HBA 7, HBD 2, PSA 131.24, QED 0.3
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(C(C)(C)C)S(=O)(=O)[C@H]12.[K+]
InChIKey: IFRDZCGKEBQPLF-KYNBSPCLSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Compound was evaluated for beta-lactamase inhibition activity of Escherichia coli after 15 min of pre-incubation with the enzyme at 37 degree C
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 303.34, ALogP -0.08, HBA 5, HBD 2, PSA 111.98, QED 0.69
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(C(C)(C)C)S[C@H]12.[K+]
InChIKey: CCDCCJNIFUQTRB-KYNBSPCLSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Compound was evaluated for beta-lactamase inhibition activity of Escherichia coli after 15 min of pre-incubation with the enzyme at 37 degree C
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 271.34, ALogP 1.24, HBA 4, HBD 2, PSA 77.84, QED 0.74
Compound (SMILES): Sc1nc2cc(Cl)ccc2[nH]1
InChIKey: ZZIHEYOZBRPWMB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 184.65, ALogP 2.5, HBA 2, HBD 2, PSA 28.68, QED 0.61
Compound (SMILES): c1ccc2[nH]cnc2c1
InChIKey: HYZJCKYKOHLVJF-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of rat VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 118.14, ALogP 1.56, HBA 1, HBD 1, PSA 28.68, QED 0.56
Compound (SMILES): Sc1nc2ccccc2[nH]1
InChIKey: YHMYGUUIMTVXNW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 150.21, ALogP 1.85, HBA 2, HBD 2, PSA 28.68, QED 0.55
Compound (SMILES): NC(=O)c1cncc(N2CCCNCC2)c1
InChIKey: VBHJNDXDBMNCHU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 220.28, ALogP -0.02, HBA 4, HBD 2, PSA 71.25, QED 0.73
Compound (SMILES): COc1cccc(OC)c1-c1ccc(CC(NC(=O)C2(c3ccccc3)CCCC2)C(=O)O)cc1
InChIKey: LPTLKRBMBJHFHY-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]MAdCAM-Ig binding to human integrin alpha4-beta7 of RPMI-8866 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 473.57, ALogP 4.99, HBA 4, HBD 2, PSA 84.86, QED 0.46
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: NLUXMDNTONFBKR-QPJJXVBHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of coagulation factor IIa.
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 371.44, ALogP 3.79, HBA 3, HBD 4, PSA 99.2, QED 0.39
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccccc1Br
InChIKey: HBTBDMMDKNMJNN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Functional activity towards human Glucocorticoid receptor in genetically engineered cell line containing glucocorticoid response element and reporter gene encoding a secreted form of alkaline phosphatase
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 459.41, ALogP 5.34, HBA 3, HBD 1, PSA 49.41, QED 0.52
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2cnccn2)C(=O)O)cc1
InChIKey: MGAGDDCVRPUJAS-PMACEKPBSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]MAdCAM-Ig binding to human integrin alpha4-beta7 of RPMI-8866 cells
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 476.53, ALogP 2.94, HBA 7, HBD 2, PSA 113.88, QED 0.48
Compound (SMILES): N=C(N)c1ccc(O)c(CCCNC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: GBACMSZQIAIZHL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of coagulation factor IIa.
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 373.46, ALogP 3.71, HBA 3, HBD 4, PSA 99.2, QED 0.29
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCCCc2cc(C(=N)N)ccc2O)cc1
InChIKey: HNUUJAYPVLTYDD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of coagulation factor IIa.
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 353.47, ALogP 3.34, HBA 3, HBD 4, PSA 99.2, QED 0.36
Compound (SMILES): Nc1nc(N)c(N=O)c(OCc2ccccc2)n1
InChIKey: MBQPVHNJEDDVCF-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: In vitro inhibitory activity against human O6-alkylguanine-DNA alkyltransferase (AGAT)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 245.24, ALogP 1.62, HBA 7, HBD 2, PSA 116.48, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(Br)cc2)CC1
InChIKey: ZGEMRFRKWCDFJH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards mouse LtK- cells transfected with human D2 receptor using [3H]spiperone
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 446.39, ALogP 3.79, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)CC1
InChIKey: CWADTSDGYTVLDK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards mouse LtK- cells transfected with human D2 receptor using [3H]spiperone
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 521.68, ALogP 4.1, HBA 6, HBD 1, PSA 78.95, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(N)cc3)cc2)CC1
InChIKey: YECOTWMMKZQQAE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards mouse LtK- cells transfected with human D2 receptor using [3H]spiperone
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 458.61, ALogP 4.28, HBA 5, HBD 2, PSA 70.83, QED 0.37
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2cc3nnc(O)cc3s2)c1
InChIKey: CJTFSCISEKIFOH-OWOJBTEDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of coagulation factor IIa.
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 369.41, ALogP 1.83, HBA 7, HBD 5, PSA 145.21, QED 0.34
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: OWCFGTJTGQWVEG-ONEGZZNKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of coagulation factor IIa.
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 450.52, ALogP 2.43, HBA 5, HBD 5, PSA 159.36, QED 0.28
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)c1
InChIKey: SKMHREAGHLYUFM-DUXPYHPUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of coagulation factor IIa.
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 450.52, ALogP 2.43, HBA 5, HBD 5, PSA 159.36, QED 0.28
Compound (SMILES): CN1C(=O)c2[nH]c(Cc3ncc[nH]3)nc2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: KMYOXGWXJSPRMG-BDAKNGLRSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 311.35, ALogP 0.91, HBA 5, HBD 2, PSA 93.27, QED 0.86
Compound (SMILES): N=C(N)c1ccc(O)c(CCCNC(=O)c2ccc(-c3ncc[nH]3)cc2)c1
InChIKey: YDNUAHWJIIYVHQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of coagulation factor IIa.
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 363.42, ALogP 2.43, HBA 4, HBD 5, PSA 127.88, QED 0.25
Compound (SMILES): CCc1nc2c(C)cc(C)nn2c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: OXXYDYCOXYBBLP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity to AT2 receptor determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from AT2 receptor in rabbit midbrain membrane
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 524.65, ALogP 5.29, HBA 6, HBD 1, PSA 93.43, QED 0.31
Compound (SMILES): Clc1ccc(CN2CC=C(c3nc4ccccc4[nH]3)CC2)cc1
InChIKey: LVNLYIFCFLRMMH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine receptor subtype hD3 expressed in CHO cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 323.83, ALogP 4.51, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): CCc1nc2c(C)cc(C)nn2c1Cc1ccc(-c2ccccc2NS(=O)(=O)C(F)(F)F)cc1
InChIKey: VHALJWKLWUBMSM-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity to AT2 receptor determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from AT2 receptor in rabbit midbrain membrane
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 488.54, ALogP 5.43, HBA 5, HBD 1, PSA 76.36, QED 0.39
Compound (SMILES): CCc1nc2c(C)cc(C)nn2c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: ROUFBOJBHYIEPP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity to AT2 receptor determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from AT2 receptor in rabbit midbrain membrane
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 385.47, ALogP 4.86, HBA 4, HBD 1, PSA 67.49, QED 0.53
Compound (SMILES): NCCNCCN
InChIKey: RPNUMPOLZDHAAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 by stopped flow CO2 hydration method
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 103.17, ALogP -1.51, HBA 3, HBD 3, PSA 64.07, QED 0.38
Compound (SMILES): CN1C(=O)c2c(nc(-c3ccccc3)n2Cc2ccccc2)N2CC3(CCCC3)N=C12
InChIKey: DHWNZBCSVBKPKZ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: P14099
Assay: Inhibition of recombinant bovine adrenal cortex Phosphodiesterase 2 (PDE2)
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 411.51, ALogP 4.17, HBA 5, HBD 0, PSA 53.73, QED 0.65
Compound (SMILES): CN1C(=O)c2c(nc(Cc3ncc[nH]3)n2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: XODYPDLEFFDJIM-CVEARBPZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 401.47, ALogP 2.43, HBA 6, HBD 1, PSA 82.41, QED 0.73
Compound (SMILES): N=C(N)c1ccc(O)c(CCCNC(=O)c2ccc(-c3ccccn3)s2)c1
InChIKey: HNTLDMHYALCAIJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of coagulation factor IIa.
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 380.47, ALogP 3.16, HBA 5, HBD 4, PSA 112.09, QED 0.29
Compound (SMILES): CN1C(=O)c2[nH]c(Cc3ccccc3)nc2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: ANKLWQVNAVGBNQ-OLZOCXBDSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine heart
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 321.38, ALogP 2.18, HBA 4, HBD 1, PSA 64.59, QED 0.92
Compound (SMILES): CCc1nc2c(C)cc(C)nn2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OMOOGKDUWPGBMS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity at AT2 receptor determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from rat brain membrane
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 409.5, ALogP 4.35, HBA 6, HBD 1, PSA 84.65, QED 0.47
Compound (SMILES): CCO/C(O)=C1\CN2CC(CCC2COCc2ccccc2)C1=O
InChIKey: QIXOXAUNCKVBGL-HTXNQAPBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity of compound was determined towards human Muscarinic acetylcholine receptor M2 using [3H]QNB radioligand
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 331.41, ALogP 2.67, HBA 5, HBD 1, PSA 59, QED 0.64
Compound (SMILES): Cc1cccc(CN(Cc2ccccc2)c2cccc(NS(C)(=O)=O)c2C)c1
InChIKey: VZINMZOIKGJWDF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Functional activity towards human Glucocorticoid receptor in genetically engineered cell line containing glucocorticoid response element and reporter gene encoding a secreted form of alkaline phosphatase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 394.54, ALogP 4.88, HBA 3, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3cccc(C(N)=O)c3)cc2)c1
InChIKey: FXWJOURJBJYPSU-GORDUTHDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of coagulation factor IIa.
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 414.47, ALogP 2.89, HBA 4, HBD 5, PSA 142.29, QED 0.3
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cc(F)c3[nH]ccc3c2C1
InChIKey: YCTBHVBIEDZWCH-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells, using [3H]-5-HT as the radioligand.
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 288.41, ALogP 4.29, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): NCc1nc2cc(NCc3ccccc3OCc3ccccc3)ccc2[nH]1
InChIKey: DELQFJJGDSPFBM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Mus musculus
UniProt: P41245
Assay: Inhibitory concentration was determined against murine gelatinase B
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 358.44, ALogP 4.21, HBA 4, HBD 3, PSA 75.96, QED 0.46
Compound (SMILES): Clc1ccc(CN2CC=C(c3nc4cc(Cl)ccc4[nH]3)CC2)cc1
InChIKey: COYPPYFVEXHGJK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine receptor subtype hD3 expressed in CHO cells
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 358.27, ALogP 5.16, HBA 2, HBD 1, PSA 31.92, QED 0.7
Compound (SMILES): Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C
InChIKey: XGOYIMQSIKSOBS-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 282.3, ALogP 3.19, HBA 3, HBD 1, PSA 67.51, QED 0.73
Compound (SMILES): C1=C(c2nc3ccccc3o2)CCN(Cc2ccccc2)C1
InChIKey: LMRUSDUZVDKYMF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine receptor subtype hD3 expressed in CHO cells
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 290.37, ALogP 4.12, HBA 3, HBD 0, PSA 29.27, QED 0.73
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3ncc[nH]3)cc2)c1
InChIKey: GLNPWSNDLRNRPS-OWOJBTEDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of coagulation factor IIa.
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 361.41, ALogP 2.51, HBA 4, HBD 5, PSA 127.88, QED 0.34
Compound (SMILES): CN(C)Cc1nc2c(n1Cc1ccccc1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12
InChIKey: FNRFRDMRYQFPBG-CVEARBPZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 378.48, ALogP 2.18, HBA 6, HBD 0, PSA 56.97, QED 0.82
Compound (SMILES): CCCN(CCC)C1CCc2ccc3cc[nH]c3c2C1
InChIKey: MCMMNBMKDJGGIV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of the radioligand [3H]spiperone from D2 receptor
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 270.42, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CCCN(CCC)C1CCc2ccc3c(c(C=O)cn3C)c2C1
InChIKey: WZFMGRURRVAGFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells, using [3H]-5-HT as the radioligand.
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 312.46, ALogP 3.97, HBA 3, HBD 0, PSA 25.24, QED 0.75
Compound (SMILES): COCc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIKey: CGMTYWJNNUKLBR-SFYZADRCSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 275.31, ALogP 0.74, HBA 5, HBD 1, PSA 73.82, QED 0.86
Compound (SMILES): CCCN(CCC)C1CCc2ccc3c(c2C1)CC(=O)N3
InChIKey: BWVZSNTTXZIRLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells, using [3H]-5-HT as the radioligand.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 286.42, ALogP 3.16, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CCO/C(O)=C1\CN2CC(CCC2CN(C)C)C1=O
InChIKey: ONWKWAMFSRFAOY-WYMLVPIESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity of compound was determined towards human Muscarinic acetylcholine receptor M2 using [3H]QNB radioligand
Measurement: Ki = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 268.36, ALogP 1.02, HBA 5, HBD 1, PSA 53.01, QED 0.61
Compound (SMILES): Cc1c(O)c(=O)ccn1C
InChIKey: TZXKOCQBRNJULO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) measured by formaldehyde dehydrogenase (FDH)-coupled fluorescence assay
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 139.15, ALogP 0.4, HBA 3, HBD 1, PSA 42.23, QED 0.56
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3c[nH]cn3)cc2)c1
InChIKey: GHYAMUIQUOQEJY-OWOJBTEDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of coagulation factor IIa.
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 361.41, ALogP 2.51, HBA 4, HBD 5, PSA 127.88, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC/C=C/c2cc(C(=N)N)ccc2O)cc1
InChIKey: INJGCNYLOZFBRY-SNAWJCMRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of coagulation factor IIa.
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 351.45, ALogP 3.42, HBA 3, HBD 4, PSA 99.2, QED 0.49
Compound (SMILES): Cc1nc(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: PNFZSRRRZNXSMF-WUKNDPDISA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Evaluated for agonist activity against phospholipase C coupled P2Y purinoceptor 1 (P2Y1) of rat erythrocytes
Measurement: EC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 511.38, ALogP 1.43, HBA 11, HBD 5, PSA 250.41, QED 0.15
Compound (SMILES): COCc1nc2c(n1Cc1ccccc1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12
InChIKey: GWUAXKKJAPLOAS-CABCVRRESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 365.44, ALogP 2.26, HBA 6, HBD 0, PSA 62.96, QED 0.83
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
InChIKey: LZNWYQJJBLGYLT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 11792.1 nM (pChEMBL 4.929999828338623)
Descriptors: MW 337.38, ALogP 1.64, HBA 6, HBD 2, PSA 99.6, QED 0.87
Compound (SMILES): COc1ccc(CCNC(=O)C(=O)c2c[nH]c3ccccc23)cc1OC
InChIKey: ILGLDRVWVDDPCM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.39, ALogP 2.73, HBA 4, HBD 2, PSA 80.42, QED 0.51
Compound (SMILES): Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: XYBQYEJAMIDMPT-WUKNDPDISA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: The compound was evaluated for antagonist activity against recombinant rat P2X purinoceptor 2 (P2X2) receptor 10 uM
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 511.38, ALogP 1.43, HBA 11, HBD 5, PSA 250.41, QED 0.15
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: UEFJTYLAIMENNY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.78, ALogP 3.36, HBA 2, HBD 2, PSA 61.96, QED 0.56
Compound (SMILES): CCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccccc1
InChIKey: VHQBARXHNQJQJO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor Dexamethasone response
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 394.54, ALogP 4.83, HBA 3, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2
InChIKey: HOKDBMAJZXIPGC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibition of [3H]mepyramine binding with histamine H1 receptor in guinea pig cerebellum membranes
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 322.48, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): COc1ccc(CN(Cc2ccccc2)c2cccc(NS(C)(=O)=O)c2C)cc1
InChIKey: ABFWCZZPERJPEX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Functional activity towards human Glucocorticoid receptor in genetically engineered cell line containing glucocorticoid response element and reporter gene encoding a secreted form of alkaline phosphatase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 410.54, ALogP 4.58, HBA 4, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): CCCN1CCC2c3c(cccc3C(N)=O)CC[C@@H]21
InChIKey: JSZBRMZCAIJCKB-PYMCNQPYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in cloned CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 258.36, ALogP 2.3, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CCCN(CCC)C1CCc2cc(F)c3[nH]cc(C#N)c3c2C1
InChIKey: YNVHOSVITIKRBS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells, using [3H]-5-HT as the radioligand.
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 313.42, ALogP 4.16, HBA 2, HBD 1, PSA 42.82, QED 0.9
Compound (SMILES): CCCN(CCC)C1CCc2cc(F)c3c(c(C=O)cn3C)c2C1
InChIKey: JYSLVWOAWZHHQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells, using [3H]-5-HT as the radioligand.
Measurement: Ki = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 330.45, ALogP 4.11, HBA 3, HBD 0, PSA 25.24, QED 0.74
Compound (SMILES): CCCc1c[nH]c2c(F)cc3c(c12)CC(N(CCC)CCC)CC3
InChIKey: HCDLXJXEGJTMHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells, using [3H]-5-HT as the radioligand.
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 330.49, ALogP 5.24, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: KDFQABSFVYLGPM-JOCHJYFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of Ikr current in isolated guinea pig myocytes during a 0.5 s voltage clamp step from -50 to -10 mV.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.47, ALogP 3.96, HBA 3, HBD 2, PSA 73.8, QED 0.7
Compound (SMILES): Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1
InChIKey: DGWXOLHKVGDQLN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2 enzyme from starfish oocytes
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 251.29, ALogP 2, HBA 7, HBD 2, PSA 116.48, QED 0.79
Compound (SMILES): O=C(N[C@@H]1CNCCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-ZZWBGTBQSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): CN1C2CCC1C(NC(=O)c1ccc(O)cc1)C(OC(=O)c1cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c1)C2
InChIKey: DWBQHQGWEQXPKL-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 576.56, ALogP 2.63, HBA 10, HBD 6, PSA 193.93, QED 0.18
Compound (SMILES): O=C(NC1CN2CCC(CC2)C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: MGQDMSJZRRHMFT-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 576.56, ALogP 2.49, HBA 10, HBD 6, PSA 193.93, QED 0.18
Compound (SMILES): CCCN(CCC)C1CCc2cc(F)c3[nH]cc(C=O)c3c2C1
InChIKey: ICOOOYKBBQSJND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells, using [3H]-5-HT as the radioligand.
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 316.42, ALogP 4.1, HBA 2, HBD 1, PSA 36.1, QED 0.81
Compound (SMILES): CCCNC1CCc2cc(F)ccc2C1
InChIKey: FPJDYLPAAFVKBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells, using [3H]-5-HT as the radioligand.
Measurement: Ki = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 207.29, ALogP 2.68, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CCCN(CCC)C1CCc2cc(F)c3[nH]cc(C(=O)CC)c3c2C1
InChIKey: UTKHSRGDDNRWQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells, using [3H]-5-HT as the radioligand.
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 344.47, ALogP 4.88, HBA 2, HBD 1, PSA 36.1, QED 0.73
Compound (SMILES): Nc1nc2ccccc2[nH]1
InChIKey: JWYUFVNJZUSCSM-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant His-tagged MTH1 (unknown origin) expressed in Escherichia coli BL21(DE3) cells using dGTP as substrate incubated for 15 mins by malachite green dye based pyrophosphatase coupled colorimetric assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 133.15, ALogP 1.15, HBA 2, HBD 2, PSA 54.7, QED 0.57
Compound (SMILES): CN1C(=O)c2c(nc(Cc3ccccc3)n2CC2CCCCC2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: DDEYHCUUMKVINB-UXHICEINSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine heart
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 417.56, ALogP 4.24, HBA 5, HBD 0, PSA 53.73, QED 0.75
Compound (SMILES): CN1C(=O)c2c(nc(Cc3ccccc3)n2C)N2CC3(CCCC3)N=C12
InChIKey: FDLNSFZSXCHIGD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 349.44, ALogP 2.59, HBA 5, HBD 0, PSA 53.73, QED 0.84
Compound (SMILES): O=C(NC1CCC[C@@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: IRGJDPZJEUYSKS-LFABVHOISA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 521.48, ALogP 2.95, HBA 9, HBD 6, PSA 190.69, QED 0.2
Compound (SMILES): CN1C(=O)c2[nH]c(C#Cc3ccccc3)nc2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: GDIFWTXCPSIEKG-KGLIPLIRSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 331.38, ALogP 1.99, HBA 4, HBD 1, PSA 64.59, QED 0.75
Compound (SMILES): CC12CCC=CC1=CC(=O)C1C2CCC2(C)C1CC[C@@H]2O
InChIKey: SHXCMOUXXLQOEC-XPTNWMGSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: The binding affinity was determined on Cytochrome P450 19A1 by analysis of Dixon plot
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 286.42, ALogP 3.66, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): CC12CCC3C(CC=C4CCCCC43C)C1C[C@@H](Br)C2=O
InChIKey: LXSRYCCKGWATML-GFJUSKSSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: The binding affinity was determined on Cytochrome P450 19A1 by analysis of Dixon plot
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 351.33, ALogP 5.28, HBA 1, HBD 0, PSA 17.07, QED 0.43
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cc(F)c3[nH]cc(C=O)c3c2C1
InChIKey: ICOOOYKBBQSJND-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells, using [3H]-5-HT as the radioligand.
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 316.42, ALogP 4.1, HBA 2, HBD 1, PSA 36.1, QED 0.81
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](CN1CCCC1)c1cccc(OCC(=O)O)c1
InChIKey: JKYJSFISYHSNOE-NRFANRHFSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 465.38, ALogP 4.29, HBA 4, HBD 1, PSA 70.08, QED 0.6
Compound (SMILES): O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: NTEVEFOEWIWAOV-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Compound was tested for its inhibition against human OSC enzyme
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 493.43, ALogP 2.59, HBA 5, HBD 0, PSA 73.82, QED 0.66
Compound (SMILES): O=C(C1CCN(c2ccncn2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: VSGXABIFGUPLNN-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Compound was tested for its inhibition against human OSC enzyme
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 494.42, ALogP 1.99, HBA 6, HBD 0, PSA 86.71, QED 0.65
Compound (SMILES): CCCN(CC1CC1)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: JBAXPLUIYUXVCS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity rat Dopamine receptor D2 expressed in CHO-K1 cells by [3H]U-86170 displacement.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 282.43, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCCc1ccc(O)cc1
InChIKey: BAIUIZQDBMFOMK-AOYPEHQESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 505.62, ALogP 3.49, HBA 5, HBD 5, PSA 127.76, QED 0.19
Compound (SMILES): CCC1CN(CC2CC2)C2C(=O)c3ccc(O)cc3C1C2C
InChIKey: MOXLMXQSFOOZDO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity for mouse opioid receptor mu
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 299.41, ALogP 3.43, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1ccc(Br)cc1
InChIKey: NMOIRTBGCJKGJY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards mouse LtK- cells transfected with human D2 receptor using [3H]spiperone
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 416.36, ALogP 3.78, HBA 3, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): Cc1nc2ccc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: XNMGBFXZWCNZAA-SFHVURJKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 438.44, ALogP 1.89, HBA 6, HBD 5, PSA 161.48, QED 0.34
Compound (SMILES): O=C(NC1C2CC(C3CCCC32)C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: SSMSJTVEHMWTFZ-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 587.58, ALogP 3.83, HBA 9, HBD 6, PSA 190.69, QED 0.17
Compound (SMILES): CC1(C)C2CCC1(C)C(OC(=O)c1cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c1)C2NC(=O)c1ccc(O)cc1
InChIKey: HCDKPFLBNVCSDB-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 589.6, ALogP 4.22, HBA 9, HBD 6, PSA 190.69, QED 0.17
Compound (SMILES): CCCN(CCc1cccs1)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: OLGRDJBZDHQHOJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity rat Dopamine receptor D2 expressed in CHO-K1 cells by [3H]U-86170 displacement.
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 338.52, ALogP 5.04, HBA 2, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): CCCN(CCCc1ccccc1OC)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: HXXAWZFROYWOFG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D2 expressed in CHO cells using [3H]U-86170 as radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 404.55, ALogP 5.19, HBA 3, HBD 1, PSA 45.33, QED 0.5
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCCCN1CCOCC1
InChIKey: IWLYSDNBOSWMRQ-JWQCQUIFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 512.65, ALogP 2.26, HBA 6, HBD 4, PSA 120, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)[C@@H](C)CC)C(C)C)[C@@H](C)O
InChIKey: WGWPRVFKDLAUQJ-MITYVQBRSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at MRGPRX2 (unknown origin) expressed in HTLA cells assessed as induction of beta-arrestin 2 recruitment incubated for 18 to 24 hrs by PRESTO-Tango assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 3357.94
Compound (SMILES): Clc1cncc(N2CCNCC2)c1
InChIKey: MYRHBCKCPROFGA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 197.67, ALogP 1.14, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): CCCN(Cc1ccccc1)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: UQIBBMPERXPJEF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity rat Dopamine receptor D2 expressed in CHO-K1 cells by [3H]U-86170 displacement.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 318.46, ALogP 4.94, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](C)c1ccccc1
InChIKey: FWNRCECLAVXIOV-GKBBYZSKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 489.62, ALogP 4.3, HBA 4, HBD 4, PSA 107.53, QED 0.24
Compound (SMILES): COc1cncc(C2=CC3CCCC(C2)N3)c1
InChIKey: USVAHAACEDZWOK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 230.31, ALogP 2.39, HBA 3, HBD 1, PSA 34.15, QED 0.85
Compound (SMILES): Clc1cccc(CN2CC=C(c3nc4ccccc4s3)CC2)c1
InChIKey: OYONXBYXNCMUFL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine receptor subtype hD3 expressed in CHO cells
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 340.88, ALogP 5.24, HBA 3, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): Clc1ccc(CN2CC=C(c3nc4cc(Cl)ccc4s3)CC2)cc1
InChIKey: CAOZWYSSXXOCSD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine receptor subtype hD3 expressed in CHO cells
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 375.32, ALogP 5.89, HBA 3, HBD 0, PSA 16.13, QED 0.57
Compound (SMILES): CC(=O)O[C@H]1C(=O)[C@@]2(C)C([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@H]2O
InChIKey: RCINICONZNJXQF-WLUSQHPBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 853.92, ALogP 3.74, HBA 14, HBD 4, PSA 221.29, QED 0.13
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: XEEATOCFEUTHHG-RQZCQDPDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 388.3, ALogP 0.57, HBA 6, HBD 1, PSA 107.41, QED 0.46
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2
InChIKey: MYGNBBVBBNZVCZ-GCJKJVERSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 508.58, ALogP 2.8, HBA 6, HBD 5, PSA 141.78, QED 0.2
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCN1CCOCC1
InChIKey: YIEJUKBUYFONED-XXBNENTESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 501.63, ALogP 1.59, HBA 6, HBD 5, PSA 135.79, QED 0.16
Compound (SMILES): C=CCN(CCC)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: DBGOPRYLVZPMHQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D2 expressed in CHO cells using [3H]U-86170 as radioligand
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 296.41, ALogP 3.74, HBA 2, HBD 1, PSA 36.1, QED 0.65
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCC[C@H]1CN1CCCC1
InChIKey: RFTWMVGLYKJUCZ-KRWDZBQOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Affinity for opioid receptor mu sites
Measurement: Ki = 2341 nM (pChEMBL 5.630000114440918)
Descriptors: MW 354.42, ALogP 3.72, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): NCCCNCCSP(=O)(O)O
InChIKey: JKOQGQFVAUAYPM-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 251188.6 nM (pChEMBL 3.5999999046325684)
Descriptors: MW 214.23, ALogP -0.25, HBA 4, HBD 4, PSA 95.58, QED 0.34