lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(O)c2cc(CNc3ccc(C(=O)NC(CCS(=O)(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: DEZOURQTRLKTPD-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: In vitro inhibition of human thymidylate synthase (TS)
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 476.47, ALogP 0.39, HBA 10, HBD 6, PSA 217.72, QED 0.23
Compound (SMILES): Cc1nccn1Cc1nc(-c2c[nH]c3ccccc23)cs1
InChIKey: FBOSKNMUTXENHA-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: In vitro displacement of [3H]ICS-205-930 from 5-hydroxytryptamine 3 receptor in cultured NG-108-15 rat glioma cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 294.38, ALogP 3.84, HBA 4, HBD 1, PSA 46.5, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CN(CCO)C(=O)O1
InChIKey: JDEPQSWJJOQGPH-MYHRABSESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human plasma renin.
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 670.81, ALogP 2.2, HBA 9, HBD 6, PSA 195.21, QED 0.16
Compound (SMILES): CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)NS1(=O)=O
InChIKey: XVQJMBOSZQBZAX-MYHRABSESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human plasma renin.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 689.88, ALogP 1.93, HBA 8, HBD 6, PSA 194.85, QED 0.17
Compound (SMILES): CCCC(CCC)=NOCC(O)CNC(C)C.O=C(O)C(=O)O
InChIKey: TWWLNQLOENQLFU-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonistic activity against beta-2 adrenergic receptor on isolated guinea pig tracheal strips
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 244.38, ALogP 2.32, HBA 4, HBD 2, PSA 53.85, QED 0.46
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(C(=O)OC)c2[C@@H]1C
InChIKey: ZXWIDAPGUOZUDB-RHSMWYFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity towards human Dopamine receptor D2A was determined in mouse fibroblast LtK cells using [3H]raclopride
Measurement: Ki = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 303.45, ALogP 4.01, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
InChIKey: MBGGBVCUIVRRBF-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.49, ALogP 3.8, HBA 3, HBD 0, PSA 63.68, QED 0.46
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(CCC(=O)O)cc2Cl)ccc1O
InChIKey: FKBQYOTZXSTGOY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Concentration required to inhibit 50% of I-T3 binding to hTR1 (Thyroid hormone receptor beta) was determined
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 369.24, ALogP 5.63, HBA 3, HBD 2, PSA 66.76, QED 0.69
Compound (SMILES): CCCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O
InChIKey: ISNKQRVZBOSGFV-VFFRCKCKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human plasma renin.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 668.84, ALogP 3.62, HBA 8, HBD 5, PSA 174.98, QED 0.19
Compound (SMILES): Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
InChIKey: RMMXTBMQSGEXHJ-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 231.3, ALogP 1.55, HBA 4, HBD 0, PSA 30.17, QED 0.78
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cccc(OC)c2[C@H]1C
InChIKey: HVMJOCQDRCRUSG-HOCLYGCPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity towards human Dopamine receptor D2A was determined in mouse fibroblast LtK cells using [3H]raclopride
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 275.44, ALogP 4.24, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CC(C)CC(NP(=O)(O)OC1OC(C)C(O)C(O)C1O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZPHBZEQOLSRPAK-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 543.51, ALogP 0.23, HBA 8, HBD 8, PSA 210.67, QED 0.18
Compound (SMILES): C/N=C(\N(C)C)N(C)CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(C=O)CCCN=C(N)N
InChIKey: SAGCVJKNRQAXAI-ZTQTYMPPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against coagulation factor II (thrombin).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 541.7, ALogP -0.62, HBA 7, HBD 5, PSA 196.84, QED 0.08
Compound (SMILES): CC(C)(C)NCC(O)CON=C1CCCCC1.O=C(O)C(=O)O
InChIKey: HADHASSETQUUFH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonistic activity against beta-2 adrenergic receptor on isolated guinea pig tracheal strips
Measurement: Kd = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 242.36, ALogP 2.07, HBA 4, HBD 2, PSA 53.85, QED 0.73
Compound (SMILES): CC(C)NCC(O)CON=C1CCCCC1.O=C(O)C(=O)O
InChIKey: HEXYKEJOOSLEJQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: The apparent pA2 value was measured for beta-2 adrenergic blocking activity on the trachea of guinea pig
Measurement: Kd = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 228.34, ALogP 1.68, HBA 4, HBD 2, PSA 53.85, QED 0.68
Compound (SMILES): O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: UOWZUVNAGUAEQC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of bound [125I]L-T3 rat plasma membrane 3,5,3'' L-triiodothyronine receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 621.93, ALogP 4.63, HBA 3, HBD 2, PSA 66.76, QED 0.49
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(C(=O)O)cc2Br)ccc1O
InChIKey: QJSZKQGOEKSPPI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Concentration required to inhibit 50% of I-T3 binding to hTR1 (Thyroid hormone receptor beta) was determined
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 430.09, ALogP 5.53, HBA 3, HBD 2, PSA 66.76, QED 0.67
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: RRTBHYJKYDWRDY-VFFRCKCKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 627.83, ALogP 3.8, HBA 7, HBD 6, PSA 165.67, QED 0.17
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(C(=O)O)cc2Cl)ccc1O
InChIKey: TVQYCFFCYRSFQF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Concentration required to inhibit 50% of I-T3 binding to hTR1 (Thyroid hormone receptor beta) was determined
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 341.19, ALogP 5.31, HBA 3, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): Clc1ccccc1CN1CCc2sccc2C1
InChIKey: PHWBOXQYWZNQIN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 263.79, ALogP 3.96, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CCOC(=O)C(Cc1ccccc1)C(=O)NO
InChIKey: OMXNRRSBGWIVMU-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of Matrix metalloprotease-8 (Human neutrophil collagenase, MMP-8)
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 237.25, ALogP 0.91, HBA 4, HBD 2, PSA 75.63, QED 0.35
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3sc(CC4CCCC4)cc3CN[C@H]1CC2
InChIKey: TZIQBANCPDRLOK-PXNSSMCTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 355.5, ALogP 4.44, HBA 4, HBD 3, PSA 52.49, QED 0.7
Compound (SMILES): CC(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12
InChIKey: OGLXQFQATMRTEA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 252.28, ALogP 2.58, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): O=C(O)CCc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: VRORTNGXAKZJML-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 635.96, ALogP 5.02, HBA 3, HBD 2, PSA 66.76, QED 0.45
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CCC(=O)O)cc2Br)ccc1O
InChIKey: DGODJDXDANWOEP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Concentration required to inhibit 50% of I-T3 binding to hTR1 (Thyroid hormone receptor beta) was determined
Measurement: IC50 = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 458.15, ALogP 5.85, HBA 3, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): CC(C)c1cc(Oc2c(I)cc(C[C@@H](N)C(=O)O)cc2I)ccc1O
InChIKey: RNNRJYLAQGIPJH-OAHLLOKOSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Concentration required to inhibit 50% of I-T3 binding to hTR1 (Thyroid hormone receptor beta) was determined
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 567.16, ALogP 4.47, HBA 4, HBD 3, PSA 92.78, QED 0.45
Compound (SMILES): NC(=O)c1[nH]nc(C2N[C@H](CO)[C@H](O)[C@@H]2O)c1N
InChIKey: OCJZNDIBMCCZDH-KTRJNWGBSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity of compound against bovine purine nucleoside phosphorylase (PNP)
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 257.25, ALogP -3.18, HBA 7, HBD 7, PSA 170.51, QED 0.3
Compound (SMILES): Nc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIKey: FBRAIVNJLBZIIY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora kinase A autophosphorylation at T288 in human HCT116 cells by immunofluorescence analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 338.77, ALogP 3.87, HBA 4, HBD 1, PSA 64.16, QED 0.73
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1
InChIKey: QELUYTUMUWHWMC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 174.2, ALogP 1.8, HBA 2, HBD 0, PSA 32.67, QED 0.64
Compound (SMILES): CCCCCCc1cc2c(s1)[C@H]1c3cc(O)c(O)cc3CC[C@@H]1NC2
InChIKey: RPOAEKBVMRYCPD-PXNSSMCTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 357.52, ALogP 4.83, HBA 4, HBD 3, PSA 52.49, QED 0.53
Compound (SMILES): CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)NC1=O
InChIKey: PHSCYXHYNYENOQ-MYHRABSESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human plasma renin.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 653.83, ALogP 2.8, HBA 7, HBD 6, PSA 177.78, QED 0.18
Compound (SMILES): CC(C)ON1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O
InChIKey: MUVJQZIFSBKHMD-VFFRCKCKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human plasma renin.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 684.84, ALogP 3.55, HBA 9, HBD 5, PSA 184.21, QED 0.19
Compound (SMILES): CC(C)CN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O
InChIKey: AGHNZOVXHIKXMW-STVCLKQXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human plasma renin.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 682.86, ALogP 3.87, HBA 8, HBD 5, PSA 174.98, QED 0.19
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21
InChIKey: NFHRQQKPEBFUJK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 408.46, ALogP 3.74, HBA 3, HBD 2, PSA 77.56, QED 0.54
Compound (SMILES): NCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: WRUUGTRCQOWXEG-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Binding affinity towards Farnesyl diphosphate synthase from leishmania major
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 235.07, ALogP -1.66, HBA 4, HBD 6, PSA 161.31, QED 0.32
Compound (SMILES): CCON1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O
InChIKey: SUCOFPWLDIYJOW-MYHRABSESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human plasma renin.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 670.81, ALogP 3.16, HBA 9, HBD 5, PSA 184.21, QED 0.19
Compound (SMILES): Cc1ccc(NC2=CC(=O)c3sc(C)nc3C2=O)cc1
InChIKey: HFPLHASLIOXVGS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.34, ALogP 3.13, HBA 5, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): CCOC(=O)CN1C(=O)C(NC(=O)c2ccc(Cl)cc2)N=C(c2ccccc2F)c2ccccc21
InChIKey: BMWKQHPGKPJLPG-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 493.92, ALogP 3.98, HBA 5, HBD 1, PSA 88.07, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)NC1N=C(c2ccccc2F)c2ccccc2NC1=O
InChIKey: REOVDJIBQLUDPV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125 I] CCK-8 from Cholecystokinin type B receptor of guinea pig cerebral cortex
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 422.85, ALogP 4.42, HBA 3, HBD 3, PSA 82.59, QED 0.58
Compound (SMILES): C1COC(NC(C2CC2)C2CC2)=N1
InChIKey: CQXADFVORZEARL-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 180.25, ALogP 1.15, HBA 3, HBD 1, PSA 33.62, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)CC(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCc1nc2ccccc2[nH]1)[C@@H](C)CC)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: OSHGFGHMSBGKBM-JCKFMSLPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for its inhibitory activity against recombinant HIV-1 protease using [125I]-SPA (scintillation proximity assay)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 841.07, ALogP 6.29, HBA 7, HBD 7, PSA 193.99, QED 0.04
Compound (SMILES): C/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCC(F)(F)F)cccc2s1
InChIKey: XNZQZHPNELIADG-LFIBNONCSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Displacement of [3H]9-cis-RA from Retinoic X receptor beta
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 504.61, ALogP 8.59, HBA 3, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): CCCOc1c(-c2cccc3sc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIKey: QLLJNZNWZIPIAL-LDADJPATSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Displacement of [3H]9-cis-RA from Retinoic X receptor beta
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 436.62, ALogP 8.09, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3sc(C4CCCCC4)cc3CN[C@H]1CC2
InChIKey: RSAXYFBXTHUFBC-JXFKEZNVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 355.5, ALogP 4.76, HBA 4, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): CC(C)CCc1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIKey: BTLAJQAIHGUMKQ-OXJNMPFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 343.49, ALogP 4.3, HBA 4, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): CC(C)Cc1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIKey: JUSHFFHTINWVIE-HNAYVOBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand
Measurement: Ki = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 329.47, ALogP 3.91, HBA 4, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): CC(C)c1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIKey: XCVRPMHYLBIKRT-SCLBCKFNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 315.44, ALogP 3.83, HBA 4, HBD 3, PSA 52.49, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CNC=O
InChIKey: SRXTZSLIJDIGDB-OBBCHVIHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human plasma renin.
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 628.77, ALogP 1.5, HBA 8, HBD 7, PSA 194.77, QED 0.14
Compound (SMILES): CCOC(=O)CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2F)c2ccccc21
InChIKey: LEAKDRUEDMNHQD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125 I] CCK-8 from Cholecystokinin type B receptor of guinea pig cerebral cortex
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 508.94, ALogP 4.37, HBA 5, HBD 2, PSA 100.1, QED 0.48
Compound (SMILES): CN(C)c1ccccc1CC(=O)N1CC2C(=O)CSC(c3ccccc3)(c3ccccc3)C2C1
InChIKey: IEUUCAURFSXHRZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was tested for its binding affinity to NK1 receptor in [3H]SP binding assay on human IM9 lymphoblasts cultured cell line.
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 470.64, ALogP 4.63, HBA 4, HBD 0, PSA 40.62, QED 0.55
Compound (SMILES): COc1ccccc1[C@H](SC)C(=O)N1CC2C(=O)CSC(c3ccccc3)(c3ccccc3)C2C1
InChIKey: QKCSLNKBSSSWLN-CXTIUDGFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was tested for its binding affinity to NK1 receptor in [3H]SP binding assay on human IM9 lymphoblasts cultured cell line.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 503.69, ALogP 5.43, HBA 5, HBD 0, PSA 46.61, QED 0.45
Compound (SMILES): N=C(N)NCCCC(C=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)COc1ccc2ccccc2c1
InChIKey: KIOMQCWJCSCFPX-QWAKEFERSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against coagulation factor II (thrombin).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 555.64, ALogP -0.97, HBA 7, HBD 9, PSA 237.4, QED 0.05
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CN=[N+]=[N-]
InChIKey: GEXRPFUOLASCKI-JSLVBRCRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human plasma renin.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 626.76, ALogP 3.06, HBA 8, HBD 6, PSA 214.43, QED 0.1
Compound (SMILES): C[C@@H]1CO[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1
InChIKey: KTWUOCBXSLEVFU-RDUBVWNMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human plasma renin.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 625.81, ALogP 3.81, HBA 7, HBD 5, PSA 154.67, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CC(C)(C)C(=O)O1
InChIKey: DKBHUEXIOKTNTL-MYHRABSESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human plasma renin.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 653.82, ALogP 3.73, HBA 8, HBD 5, PSA 171.74, QED 0.2
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(C(C)=O)c2[C@@H]1C
InChIKey: XNWAWODVOOTTKE-RDTXWAMCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity towards human Dopamine receptor D2A was determined in mouse fibroblast LtK cells using [3H]raclopride
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 287.45, ALogP 4.43, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(OC)c2[C@@H]1C
InChIKey: HVMJOCQDRCRUSG-GDBMZVCRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity towards human Dopamine receptor D2A was determined in mouse fibroblast LtK cells using [3H]raclopride
Measurement: Ki = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 275.44, ALogP 4.24, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CC(C)(C)NCC(O)CON=C1CCCC1.O=C(O)C(=O)O
InChIKey: CIAOCQBRDGGJIS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonistic activity against beta-2 adrenergic receptor on isolated guinea pig tracheal strips
Measurement: Kd = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 228.34, ALogP 1.68, HBA 4, HBD 2, PSA 53.85, QED 0.7
Compound (SMILES): CC(C)C(=NOCC(O)CNC(C)(C)C)C(C)C.O=C(O)C(=O)O
InChIKey: WBXJLOIKDDXKRT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonistic activity against beta-2 adrenergic receptor on isolated guinea pig tracheal strips
Measurement: Kd = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 258.41, ALogP 2.42, HBA 4, HBD 2, PSA 53.85, QED 0.54
Compound (SMILES): C/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCCC(F)F)cccc2s1
InChIKey: JLAHIRHKOIBLKL-GHRIWEEISA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Displacement of [3H]9-cis-RA from Retinoic X receptor beta
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 500.65, ALogP 8.69, HBA 3, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): N=C(N)NCCCC(C=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)CCc1cccc2ccccc12
InChIKey: CCYAZQNUNYWFGW-IAXKEJLGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against coagulation factor II (thrombin).
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 589.72, ALogP -1, HBA 7, HBD 9, PSA 245.24, QED 0.04
Compound (SMILES): N=C(N)NCCCC(C=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)CCc1ccccc1
InChIKey: YXKJHLAKPSDFQW-ZVAWYAOSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against coagulation factor II (thrombin).
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 539.66, ALogP -2.37, HBA 7, HBD 8, PSA 247.74, QED 0.04
Compound (SMILES): CSc1nc(NCCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: DCXUDJFLTXEABV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 423.97, ALogP 5.18, HBA 6, HBD 1, PSA 55.63, QED 0.24
Compound (SMILES): CCSc1nc(N2CCOCC2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: PCYWYCYVYPEYJS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 403.94, ALogP 3.76, HBA 7, HBD 0, PSA 56.07, QED 0.35
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3cc(C4CCCCC4)sc3CN[C@H]1CC2
InChIKey: AWCWQIFJWRNJCA-HRAATJIYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand
Measurement: Ki = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 355.5, ALogP 4.76, HBA 4, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3ccccc3CN[C@@H]1CC2
InChIKey: BGOQGUHWXBGXJW-PBHICJAKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]- -spiperone from Dopamine receptor D2 in rat striatum
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 267.33, ALogP 2.65, HBA 3, HBD 3, PSA 52.49, QED 0.64
Compound (SMILES): Cc1cc(C)cc(C(=O)OC2CC3CCC(C2)N3C)c1
InChIKey: HDDNYFLPWFSBLN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induction of CYP3A4 after 24 hrs by luminescent analysis
Measurement: EC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.38, ALogP 3.09, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: PYSDZJJHPGCOLF-QUFQHBKWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Concentration required to inhibit the specific binding of [125I]NKA to Neurokinin-2 (NK-2) receptor in rat duodenum membranes
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1421.74
Compound (SMILES): CCCCCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2=O
InChIKey: SPWVECRQDUMETQ-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of Cathepsin G (CatG)
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 310.35, ALogP 3.61, HBA 4, HBD 2, PSA 74.6, QED 0.72
Compound (SMILES): Cc1cc(-c2ccccc2S(N)(=O)=O)ccc1C(=O)N[C@@H](CCCN=C(N)N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: WRDBDBHZQFTGKU-UYHYEMQQSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 581.55
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cccnc54)c3=O)C[C@@H]21
InChIKey: OLPQNRLJYOGSGV-WMLDXEAASA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against human adrenergic receptor subtype Alpha-1B adrenergic receptor using [3H]prazosin as radioligand
Measurement: Ki = 6.95 nM (pChEMBL 8.15999984741211)
Descriptors: MW 448.55, ALogP 2.97, HBA 7, HBD 1, PSA 80.22, QED 0.52
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ccncc54)c3=O)C[C@@H]21
InChIKey: ABSHIKAJJIGDIR-KBXCAEBGSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 4.63 nM (pChEMBL 8.329999923706055)
Descriptors: MW 448.55, ALogP 2.97, HBA 7, HBD 1, PSA 80.22, QED 0.52
Compound (SMILES): CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIKey: PBBRWFOVCUAONR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 301.78, ALogP 3.48, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): N#Cc1ccc(CNC2CCC(C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: HBTXMEWTLQYGBO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of binding of [3H]citalopram to (SERT) serotonin transporter in rat striatum
Measurement: IC50 = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 382.51, ALogP 5.03, HBA 3, HBD 1, PSA 45.05, QED 0.65
Compound (SMILES): CCCCCCCOc1c(-c2cccc3sc(/C(C)=C/C(=O)O)cc23)cc(C(C)(C)C)cc1C(C)(C)C
InChIKey: WRGWXGCPDRRZSK-RELWKKBWSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Displacement of [3H]9-cis-RA from Retinoic X receptor beta
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 520.78, ALogP 10, HBA 3, HBD 1, PSA 46.53, QED 0.21
Compound (SMILES): CCOc1c(-c2cccc3cc(/C(C)=C/C(=O)O)oc23)cc(C(C)C)cc1C(C)C
InChIKey: OUHBUMDSRWMXGE-GZTJUZNOSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity against retinoic acid receptor alpha by [3H]ATRA displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.52, ALogP 7.23, HBA 3, HBD 1, PSA 59.67, QED 0.42
Compound (SMILES): Nc1nc(=O)n([C@@H]2C=C[C@H](CO)O2)cc1F
InChIKey: HSBKFSPNDWWPSL-VDTYLAMSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro antiviral activity against HIV-1 Reverse transcriptase M184V mutant
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 227.19, ALogP -0.59, HBA 6, HBD 2, PSA 90.37, QED 0.66
Compound (SMILES): O=C1c2ccccc2C(=O)C1c1ccc(Br)cc1
InChIKey: NPUZIGSOEWMFKK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 301.14, ALogP 3.61, HBA 2, HBD 0, PSA 34.14, QED 0.75
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cccc(C)c54)c3=O)C[C@@H]21
InChIKey: WILFKKPCOOPYST-QFBILLFUSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 6.95 nM (pChEMBL 8.15999984741211)
Descriptors: MW 461.59, ALogP 3.88, HBA 6, HBD 1, PSA 67.33, QED 0.5
Compound (SMILES): Cc1cc(-c2ccccc2C(F)(F)F)ccc1C(=O)N[C@@H](CCCN=C(N)N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: ZCUUOTWJAFUKOO-UYHYEMQQSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 570.47
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccccc1-c1ccc(C(=O)N[C@@H](CCCN=C(N)N)B2O[C@@H]3CC4CC(C4(C)C)[C@]3(C)O2)c(C)c1
InChIKey: PWYGSXOUWVCCBD-NMYOCXSSSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 637.66
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cnccc54)c3=O)C[C@@H]21
InChIKey: DTGRVNYCCXSWCG-KBXCAEBGSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 3.33 nM (pChEMBL 8.479999542236328)
Descriptors: MW 448.55, ALogP 2.97, HBA 7, HBD 1, PSA 80.22, QED 0.52
Compound (SMILES): O=C1c2cccc(O)c2C(=O)c2c1ccc(Cc1ccccc1)c2O
InChIKey: ZSGODHJXXNFJIM-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of Cathepsin G (CatG)
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 330.34, ALogP 3.46, HBA 4, HBD 2, PSA 74.6, QED 0.59
Compound (SMILES): COc1ccc(CNC2CCC(C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: IVJJWTNIJPGFIV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of binding of [3H]citalopram to (SERT) serotonin transporter in rat striatum
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 387.52, ALogP 5.16, HBA 3, HBD 1, PSA 30.49, QED 0.61
Compound (SMILES): Fc1ccc(CN2CCC(CNCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: YKONJESBVFRUPH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity was evaluated by measuring inhibiting the binding of [3H]citalopram to Serotonin transporter in rat brain tissue
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 402.56, ALogP 5.46, HBA 2, HBD 1, PSA 15.27, QED 0.54
Compound (SMILES): C/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCC(F)F)cccc2s1
InChIKey: HDGYNNANHOVHIN-LFIBNONCSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Displacement of [3H]9-cis-RA from Retinoic X receptor beta
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 486.62, ALogP 8.3, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): C/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCCCF)cccc2s1
InChIKey: MFAMOXYOFZHOGZ-NBVRZTHBSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Displacement of [3H]9-cis-RA from Retinoic X receptor beta
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 482.66, ALogP 8.39, HBA 3, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC1CCCC(CCCC(C)(C)C)C1
InChIKey: OLROJEPCNCXVOH-XGQIVCTBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro binding affinity for human renin at pH 7.2
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 396.66, ALogP 5.03, HBA 3, HBD 3, PSA 75.35, QED 0.4
Compound (SMILES): C[C@]12CCC(=O)C(S)=C1CCC1C2=CC[C@]2(C)C(=O)CCC12
InChIKey: NRLOVPYZRGODHH-AOFAECLASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition constant for human placental cytochrome P450 19A1
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 316.47, ALogP 4.27, HBA 3, HBD 1, PSA 34.14, QED 0.53
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cccc(C#N)c54)c3=O)C[C@@H]21
InChIKey: YXDRSHNCFCDNEE-QFBILLFUSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 472.57, ALogP 3.45, HBA 7, HBD 1, PSA 91.12, QED 0.49
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: ZJXVNNSMRGTDBI-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 300.22, ALogP 1.28, HBA 6, HBD 4, PSA 132.13, QED 0.53
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
InChIKey: UVTBTDBVLXWQSR-TYCQRAKYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Concentration required to inhibit the specific binding of [125I]NKA to Neurokinin-2 (NK-2) receptor in rat duodenum membranes
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1361.68
Compound (SMILES): CSCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O
InChIKey: YUMNOBGQRZWHPR-HMRYRWBASA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Concentration required to inhibit the specific binding of [125I]BH-ELE to Neurokinin-3 (NK-3) receptor in rat brain synaptosomes
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 1345.71
Compound (SMILES): O=[N+]([O-])c1ccc(CNC2CCC(C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: UEFZKRWCBHMIDQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of binding of [3H]citalopram to (SERT) serotonin transporter in rat striatum
Measurement: IC50 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 402.49, ALogP 5.06, HBA 4, HBD 1, PSA 64.4, QED 0.44
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cccc(OC)c54)c3=O)C[C@@H]21
InChIKey: VDWLXTZJSKQKLN-MAUKXSAKSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 477.59, ALogP 3.58, HBA 7, HBD 1, PSA 76.56, QED 0.48
Compound (SMILES): COc1ccccc1[C@H](C)C(=O)N1C[C@@H]2[C@H](C1)C(c1ccccc1)(c1ccccc1)CC[C@@]2(O)c1ccccc1OC
InChIKey: CCIWVEMVBWEMCY-RCFOMQFPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was tested for its affinity towards human Tachykinin receptor 1 in [3H]-substance P(SP) binding assay on human IM9 lymphoblast cultured cell line
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 561.72, ALogP 6.55, HBA 4, HBD 1, PSA 59, QED 0.28
Compound (SMILES): C/C(=C(/F)C(=O)O)c1cc2cccc(-c3cc(C(C)C)cc(C(C)C)c3OCC(F)F)c2o1
InChIKey: XBEQADTVYAUNQN-HAHDFKILSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Displacement of [3H]9-cis-RA from Retinoic X receptor beta
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 460.49, ALogP 7.78, HBA 3, HBD 1, PSA 59.67, QED 0.35
Compound (SMILES): CCCCOc1c(-c2cccc3cc(/C(C)=C(\F)C(=O)O)oc23)cc(C(C)C)cc1C(C)C
InChIKey: AHLAAPXBKCKDHE-BWAHOGKJSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Displacement of [3H]9-cis-RA from Retinoic X receptor beta
Measurement: Ki = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 452.57, ALogP 8.31, HBA 3, HBD 1, PSA 59.67, QED 0.26
Compound (SMILES): CCOc1c(-c2cccc3cc(/C(C)=C/C(=O)O)sc23)cc(C(C)C)cc1C(C)C
InChIKey: ROMUEEKDVNXHBX-GZTJUZNOSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity against retinoic acid receptor alpha by [3H]ATRA displacement.
Measurement: Ki = 6024 nM (pChEMBL 5.21999979019165)
Descriptors: MW 422.59, ALogP 7.7, HBA 3, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): N=C(N)NCCCC(C=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: TYXLHQSDADSIAB-DJNXLDHESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against coagulation factor II (thrombin).
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 525.64, ALogP -2.2, HBA 7, HBD 9, PSA 245.24, QED 0.05
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2ccccc2[C@@H]1C
InChIKey: BSFUDLSQCLQWQE-WMLDXEAASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity towards human Dopamine receptor D2A was determined in mouse fibroblast LtK cells using [3H]raclopride
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 245.41, ALogP 4.23, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): C/C(=C\C(=O)O)c1cc2cccc(-c3cc(C(C)C)cc(C(C)C)c3OCC(F)F)c2o1
InChIKey: BRUVNPAWSIQMDY-CXUHLZMHSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Displacement of [3H]9-cis-RA from Retinoic X receptor beta
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 442.5, ALogP 7.48, HBA 3, HBD 1, PSA 59.67, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)NC(C=O)CCCN=C(N)N
InChIKey: QPQSHPSULBHAHP-BCXZNTRWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against coagulation factor II (thrombin).
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 611.75, ALogP 0.55, HBA 7, HBD 7, PSA 242.4, QED 0.06
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(OS(=O)(=O)C(F)(F)F)c2[C@@H]1C
InChIKey: KCQJHHZOOWJYBY-UKRRQHHQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity towards human Dopamine receptor D2A was determined in mouse fibroblast LtK cells using [3H]raclopride
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 393.47, ALogP 4.46, HBA 4, HBD 0, PSA 46.61, QED 0.51
Compound (SMILES): COc1cnc2sc3c(=O)n(CCN4C[C@@H]5CCc6c(OC)cccc6[C@@H]5C4)c(=O)[nH]c3c2n1
InChIKey: YUQDZLKVSOMLTN-XJKSGUPXSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 3.73 nM (pChEMBL 8.430000305175781)
Descriptors: MW 479.56, ALogP 2.37, HBA 9, HBD 1, PSA 102.34, QED 0.47
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3sccc3CN[C@H]1CC2
InChIKey: YWMQJPWBNVVTRC-FZMZJTMJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 273.36, ALogP 2.71, HBA 4, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): N=C(N)NCCCC(NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: WIQWZMXJFYDPOU-HMTLIYDFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against coagulation factor II (thrombin).
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 641.69, ALogP -0.25, HBA 9, HBD 9, PSA 295.07, QED 0.03
Compound (SMILES): Cc1ccc(NC(=N)N)cc1
InChIKey: PKQYVFHRKFDVCH-UHFFFAOYSA-N
Target: Solute carrier family 22 member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75751
Assay: Inhibition of human OCT3 expressed in HEK293 cells assessed as decrease in uptake of substrate [3H]MPP+ after 1 min by liquid scintillation counting method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 149.2, ALogP 1.3, HBA 1, HBD 3, PSA 61.9, QED 0.42
Compound (SMILES): CC(C)Cc1ccc2c(c1O)C(=O)c1c(O)cccc1C2=O
InChIKey: GRSKERDPZVDLPE-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of Cathepsin G (CatG)
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 296.32, ALogP 3.07, HBA 4, HBD 2, PSA 74.6, QED 0.76
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)O
InChIKey: PCFMKLVXKKAJSV-XSLAGTTESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Farnesyltransferase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 498.67, ALogP 0.43, HBA 7, HBD 6, PSA 150.62, QED 0.2
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: DFKDOZMCHOGOBR-NNXRNCACSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 690.74, ALogP 2.88, HBA 11, HBD 5, PSA 223.42, QED 0.09
Compound (SMILES): CCCN(C(C)C)[C@@H]1CCc2cccc(O)c2[C@@H]1C
InChIKey: QGAQMNABIHSUAU-UKRRQHHQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity towards human Dopamine receptor D2A was determined in mouse fibroblast LtK cells using [3H]raclopride
Measurement: Ki = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 261.41, ALogP 3.93, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): COC(=O)c1[nH]c([C@H](CC(C)C)NC(=O)[C@@H](CC(=O)NO)CC(C)C)nc1-c1ccccc1
InChIKey: NDOOKPHRXLOQEK-MSOLQXFVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase, matrix metalloprotease-1
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 458.56, ALogP 3.62, HBA 6, HBD 4, PSA 133.41, QED 0.23