lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(N3CCCN(C)CC3)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: QNUQOOIXQMSABG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 474.01, ALogP 5.38, HBA 5, HBD 1, PSA 53.4, QED 0.43
Compound (SMILES): CC(Cc1ccc(O)cc1)NCCCc1ccccc1
InChIKey: ZOAOPNBKLJOIJY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Opioid activity in terms of inhibition of [3H]dihydromorphine binding to opioid receptor mu in rat brain membrane.
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 269.39, ALogP 3.55, HBA 2, HBD 2, PSA 32.26, QED 0.75
Compound (SMILES): [N-]=[N+]=NCc1ccc(C(=O)CC(=O)C(=O)O)cc1
InChIKey: IOXSZYRLWBCYKV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against Recombinant HIV-1 integrase (3'processing)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.21, ALogP 1.72, HBA 4, HBD 1, PSA 120.2, QED 0.21
Compound (SMILES): [N-]=[N+]=NC1CC(N=[N+]=[N-])c2cc(C(=O)CC(=O)C(=O)O)ccc21
InChIKey: ZLYMOWNEEIAEFE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against Recombinant HIV-1 integrase (3'processing)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.26, ALogP 3.02, HBA 5, HBD 1, PSA 168.96, QED 0.21
Compound (SMILES): O=C(O)Cc1nn(Cc2cccc(-c3nc4ccccc4s3)c2)c(=O)c2ccccc12
InChIKey: BGHHGDWAAUYVET-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 427.49, ALogP 4.35, HBA 6, HBD 1, PSA 85.08, QED 0.45
Compound (SMILES): CC(c1nc2cc(Cl)ccc2s1)n1nc(CC(=O)O)c2ccccc2c1=O
InChIKey: FVRHUIKDBDFAPI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 399.86, ALogP 3.9, HBA 6, HBD 1, PSA 85.08, QED 0.56
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](S)Cc1ccccc1
InChIKey: AAUOYPBRKRLEND-GSDHBNRESA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 515.64, ALogP 3.55, HBA 4, HBD 5, PSA 111.29, QED 0.2
Compound (SMILES): O=C(O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](S)Cc1ccccc1
InChIKey: GYZOTBKIWZNAOC-KCHLEUMXSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 526.66, ALogP 4.22, HBA 4, HBD 4, PSA 95.5, QED 0.22
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(Cl)cc(C(F)(F)F)c3s2)c(=O)c2ccccc12
InChIKey: VPZUDYZUXODUHB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 453.83, ALogP 4.35, HBA 6, HBD 1, PSA 85.08, QED 0.5
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(Cl)cc(F)c3s2)c(=O)c2ccccc12
InChIKey: JLTBDEFBWMDXKP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 403.82, ALogP 3.47, HBA 6, HBD 1, PSA 85.08, QED 0.56
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(Cl)cc(Cl)c3s2)c(=O)c2ccccc12
InChIKey: XSHTXZXPLDNDKC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 420.28, ALogP 3.99, HBA 6, HBD 1, PSA 85.08, QED 0.54
Compound (SMILES): C[C@H](Cc1ccccc1)NCCc1ccccc1
InChIKey: MRVIUBHXZKIUJZ-OAHLLOKOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma opioid receptor in guinea pig cerebral homogenate using [3H]DTG as radioligand
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 239.36, ALogP 3.45, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): C[C@@H](Cc1ccccc1)NCCc1ccccc1
InChIKey: MRVIUBHXZKIUJZ-HNNXBMFYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma opioid receptor in guinea pig cerebral homogenate using [3H]DTG as radioligand
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 239.36, ALogP 3.45, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CCOc1ccc(CC(C)NCCCc2ccccc2)cc1
InChIKey: JNGOZXBXXKVROX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Opioid activity in terms of inhibition of [3H]dihydromorphine binding to opioid receptor mu in rat brain membrane.
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 297.44, ALogP 4.24, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc2sc(Cn3nc(CC(=O)O)c4ccccc4c3=O)nc2c1
InChIKey: WBRSNTPRBXONMJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 429.48, ALogP 2.09, HBA 8, HBD 1, PSA 119.22, QED 0.52
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(O)cc31)[C@@H]2C
InChIKey: SEJUQQOPVAUETF-BKBNBNODSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Ability to induce 50% of maximal effect in rabbit vas deferens expressing Opioid receptor kappa 1
Measurement: IC50 = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 299.41, ALogP 3.36, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(Cl)c(Cl)cc3s2)c(=O)c2ccccc12
InChIKey: KWHVPRMPKWTOGS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 420.28, ALogP 3.99, HBA 6, HBD 1, PSA 85.08, QED 0.54
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(O)ccc3s2)c(=O)c2ccccc12
InChIKey: NJOPJRLSIOYKDW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 367.39, ALogP 2.39, HBA 7, HBD 2, PSA 105.31, QED 0.57
Compound (SMILES): COc1ccc2nc(Cn3nc(CC(=O)O)c4ccccc4c3=O)sc2c1
InChIKey: XKMRTYNPAFDESO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 381.41, ALogP 2.69, HBA 7, HBD 1, PSA 94.31, QED 0.57
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](S)C(C)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: MIZMTOBUXKAOTL-SFCUUCKSSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 502.63, ALogP 2.94, HBA 6, HBD 5, PSA 124.96, QED 0.27
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3c(ccc4ccccc43)s2)c(=O)c2ccccc12
InChIKey: HDNSITKLUFXKMH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 401.45, ALogP 3.83, HBA 6, HBD 1, PSA 85.08, QED 0.49
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1[C@@H](CNS(=O)(=O)c2ccc(F)cc2)CC[C@H]1F
InChIKey: MXMRPMLIUHJZJN-FAPRRBDYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 387.45, ALogP 3.28, HBA 3, HBD 2, PSA 83.47, QED 0.64
Compound (SMILES): O=C(O)COCCCCC1=CCC[C@@H]1NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: OAGPONKXLADLEQ-AWEZNQCLSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 398.44, ALogP 2.23, HBA 6, HBD 2, PSA 135.84, QED 0.25
Compound (SMILES): O=C(O)CCC/C=C\C[C@H]1[C@H](F)CC[C@@H]1NS(=O)(=O)c1ccccc1
InChIKey: KHNKXWIPSPGHHO-AVNIKDTISA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 369.46, ALogP 3.28, HBA 3, HBD 2, PSA 83.47, QED 0.52
Compound (SMILES): N#CCCc1cccc(C(=O)CC(=O)C(=O)O)c1
InChIKey: FZYKLDPQTHCASB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against Recombinant HIV-1 integrase (3'processing)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.23, ALogP 1.37, HBA 4, HBD 1, PSA 95.23, QED 0.46
Compound (SMILES): COc1ccc(CN=[N+]=[N-])cc1C(=O)CC(=O)C(=O)O
InChIKey: BHESWDLQPPMKLG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against Recombinant HIV-1 integrase (3'processing)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.24, ALogP 1.73, HBA 5, HBD 1, PSA 129.43, QED 0.2
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)N[C@H](COCc1ccccc1)C(C)C
InChIKey: ULXLHMVSQUDJFT-LXBGAXAESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was determined against HIV-1 protease.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 757.88, ALogP 6.81, HBA 7, HBD 3, PSA 132.06, QED 0.08
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCN3C(=O)c4cccc5cccc(c45)C3=O)cc1C(c1ccccc1Cl)=NC2
InChIKey: UPHPDFCNFFXNQI-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 548.03, ALogP 5.44, HBA 7, HBD 0, PSA 80.45, QED 0.22
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(F)cc(C(F)(F)F)c3s2)c(=O)c2ccccc12
InChIKey: RCDQNZCVJPOULL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 437.37, ALogP 3.84, HBA 6, HBD 1, PSA 85.08, QED 0.49
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3ccccc3s2)c(=O)c2cc([N+](=O)[O-])ccc12
InChIKey: YXHYBROWEBJJDJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 396.38, ALogP 2.59, HBA 8, HBD 1, PSA 128.22, QED 0.41
Compound (SMILES): CN1C(C(=O)Nc2nc3ccccc3s2)=C(O)c2ccccc2S1(=O)=O
InChIKey: QHMQITUIIPNGKQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 387.44, ALogP 2.8, HBA 6, HBD 2, PSA 99.6, QED 0.7
Compound (SMILES): Cc1ccccc1NC(=N)Nc1ccccc1C
InChIKey: OPNUROKCUBTKLF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor of MCF cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 239.32, ALogP 3.76, HBA 1, HBD 3, PSA 47.91, QED 0.55
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)CCN1CCCC1
InChIKey: ASGIQUHBAVIOTI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Compound was tested for its binding affinity against sigma 1 opioid receptor using 3[H](+)-pentazocine as radioligand
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 301.26, ALogP 3.56, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): [N-]=[N+]=NCc1cccc(C(=O)CC(=O)C(=O)O)c1
InChIKey: MXECCJRSXQRLTO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against Recombinant HIV-1 integrase (3'processing)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.21, ALogP 1.72, HBA 4, HBD 1, PSA 120.2, QED 0.21
Compound (SMILES): [N-]=[N+]=NCc1cc(CN=[N+]=[N-])cc(C(=O)CC(=O)C(=O)O)c1
InChIKey: VURPFYWRYMZSHL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against Recombinant HIV-1 integrase (3'processing)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.25, ALogP 2.53, HBA 5, HBD 1, PSA 168.96, QED 0.19
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(F)cc(Cl)c3s2)c(=O)c2ccccc12
InChIKey: AQAYDOPABCTBLN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 403.82, ALogP 3.47, HBA 6, HBD 1, PSA 85.08, QED 0.56
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3c(Cl)ccc(Cl)c3s2)c(=O)c2ccccc12
InChIKey: FVRPXJFCURFPPW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 420.28, ALogP 3.99, HBA 6, HBD 1, PSA 85.08, QED 0.54
Compound (SMILES): CC(C)c1ccc2c(=O)n(Cc3nc4ccccc4s3)nc(CC(=O)O)c2c1
InChIKey: FMNLOYUWJUCGTM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 393.47, ALogP 3.81, HBA 6, HBD 1, PSA 85.08, QED 0.56
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3ccc(O)cc3s2)c(=O)c2ccccc12
InChIKey: DYHNLYHMADVRCX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 367.39, ALogP 2.39, HBA 7, HBD 2, PSA 105.31, QED 0.57
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(Cl)c(F)cc3s2)c(=O)c2ccccc12
InChIKey: LGMUTVQCJDKVPR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 403.82, ALogP 3.47, HBA 6, HBD 1, PSA 85.08, QED 0.56
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3ccc(Br)cc3s2)c(=O)c2cc(Cl)c(Cl)cc12
InChIKey: PMHBARXTNRTBSR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 499.17, ALogP 4.75, HBA 6, HBD 1, PSA 85.08, QED 0.44
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3ccccc3s2)c(=O)c2cc(Cl)ccc12
InChIKey: DHIKLUATISJUTM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 385.83, ALogP 3.34, HBA 6, HBD 1, PSA 85.08, QED 0.58
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1[C@@H](CNS(=O)(=O)c2ccc(F)cc2)CC[C@@H]1F
InChIKey: MXMRPMLIUHJZJN-WLCRSXAISA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 387.45, ALogP 3.28, HBA 3, HBD 2, PSA 83.47, QED 0.64
Compound (SMILES): O=C(O)COCCCCC1=CCC[C@@H]1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: DZZBKQBSJLUSOL-HNNXBMFYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 389.42, ALogP 2.6, HBA 4, HBD 2, PSA 92.7, QED 0.47
Compound (SMILES): O=C1NC(=O)c2c1c1c3cccc(O)c3[nH]c1c1[nH]c3c(O)cccc3c21
InChIKey: FETFZHLVPOJEBR-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro activity against topoisomerase-1 mediated cleavage of supercoiled pBR322 plasmid DNA
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 357.32, ALogP 3.25, HBA 4, HBD 5, PSA 118.21, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](F)[C@@H]2CCCCOCC(=O)O)cc1
InChIKey: HPRUBGKGKZLTLW-BBWFWOEESA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 387.47, ALogP 2.66, HBA 4, HBD 2, PSA 92.7, QED 0.6
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCOc3ccccc3)cc1C(c1ccccc1Cl)=NC2
InChIKey: QQLZIESJNHPHFT-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 444.95, ALogP 5.07, HBA 6, HBD 0, PSA 52.3, QED 0.41
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCN3C(=O)Cc4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIKey: XJXDBNPPWSEYQI-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 483.98, ALogP 4.58, HBA 6, HBD 0, PSA 63.38, QED 0.39
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3ccccc3s2)c(=O)c2ccc(Br)cc12
InChIKey: BVDGRMGFKFZCLQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 430.28, ALogP 3.44, HBA 6, HBD 1, PSA 85.08, QED 0.54
Compound (SMILES): CC(c1nc2cc(C(F)(F)F)ccc2s1)n1nc(CC(=O)O)c2ccccc2c1=O
InChIKey: VWBUHKPYKSDAMZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 433.41, ALogP 4.26, HBA 6, HBD 1, PSA 85.08, QED 0.52
Compound (SMILES): CCN(CC)[C@H]1CC(=O)N([C@H]2CC3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: ROIAQVJIJMZSSX-KOPLZXMFSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of binding of [3H]oxytocin to rat uterine oxytocin receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 555.79, ALogP 3.96, HBA 5, HBD 0, PSA 78, QED 0.48
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)Cc1c[nH]cn1)C2
InChIKey: VQAVBHLGXVZOKM-HOBMJNCASA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of binding of [3H]oxytocin to rat uterine oxytocin receptor
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 510.7, ALogP 3.57, HBA 4, HBD 2, PSA 95.16, QED 0.62
Compound (SMILES): [N-]=[N+]=NCc1ccc(C(=O)CC(=O)C(=O)O)cc1CN=[N+]=[N-]
InChIKey: XTPDVWFMMFGCKG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against Recombinant HIV-1 integrase (3'processing)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.25, ALogP 2.53, HBA 5, HBD 1, PSA 168.96, QED 0.19
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCn3c4c(c5ccccc53)CCCC4)cc1C(c1ccccc1Cl)=NC2
InChIKey: AJAUSFIERKQXFW-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 522.08, ALogP 6.53, HBA 6, HBD 0, PSA 48, QED 0.25
Compound (SMILES): COc1ccc(C(=O)CC(=O)C(=O)O)cc1CN=[N+]=[N-]
InChIKey: RYMKBXLSZQTEHG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against Recombinant HIV-1 integrase (3'processing)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.24, ALogP 1.73, HBA 5, HBD 1, PSA 129.43, QED 0.2
Compound (SMILES): CC(C)Oc1ccc(CN=[N+]=[N-])cc1C(=O)CC(=O)C(=O)O
InChIKey: QAULBHFWLKFOEL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against Recombinant HIV-1 integrase (3'processing)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.29, ALogP 2.51, HBA 5, HBD 1, PSA 129.43, QED 0.2
Compound (SMILES): CC(C)c1ccc2c(CC(=O)O)nn(Cc3nc4ccccc4s3)c(=O)c2c1
InChIKey: LEEYZARWUNQHRE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 393.47, ALogP 3.81, HBA 6, HBD 1, PSA 85.08, QED 0.56
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3c(C(F)(F)F)cccc3s2)c(=O)c2ccccc12
InChIKey: ZVEWYXHREIADQE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 419.38, ALogP 3.7, HBA 6, HBD 1, PSA 85.08, QED 0.55
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3ccccc3s2)c(=O)c2c(F)cccc12
InChIKey: LBKGISZTPYHDRI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 369.38, ALogP 2.82, HBA 6, HBD 1, PSA 85.08, QED 0.6
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3c(O)cccc3s2)c(=O)c2ccccc12
InChIKey: JBAHASJLLAWGNB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 367.39, ALogP 2.39, HBA 7, HBD 2, PSA 105.31, QED 0.57
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(SCc2ccc(Cl)cc2)c1
InChIKey: GSCGWLDPDDBRPJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 373.91, ALogP 3.82, HBA 6, HBD 2, PSA 80, QED 0.8
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(C[Se]c2ccccc2)c1
InChIKey: HWBMRNZBDSXAMA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from Pneumocystis carinii.
Measurement: Ki = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 386.36
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCN3Cc4cccc5cccc(c45)C3=O)cc1C(c1ccccc1Cl)=NC2
InChIKey: DVHGXORTECZRMT-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 534.04, ALogP 5.8, HBA 6, HBD 0, PSA 63.38, QED 0.27
Compound (SMILES): COc1cc(C2c3cc4c(cc3C(O)[C@H]3COC(=O)C23)OCO4)cc(OC)c1OC
InChIKey: YJGVMLPVUAXIQN-PWWNIICYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 414.41, ALogP 2.41, HBA 8, HBD 1, PSA 92.68, QED 0.76
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCN3C(=O)COc4cc(F)ccc43)cc1C(c1ccccc1Cl)=NC2
InChIKey: SLQSJPDLBGHABB-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 517.97, ALogP 4.56, HBA 7, HBD 0, PSA 72.61, QED 0.37
Compound (SMILES): CC(c1nc2ccccc2s1)n1nc(CC(=O)O)c2ccccc2c1=O
InChIKey: SKVOATMZMPVYBN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 365.41, ALogP 3.24, HBA 6, HBD 1, PSA 85.08, QED 0.6
Compound (SMILES): C[C@@H](O)CNC1CC(=O)N([C@H]2CC3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: KNYQGXSYPIRBIP-XATHEHHXSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of binding of [3H]oxytocin to rat uterine oxytocin receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 557.76, ALogP 2.59, HBA 6, HBD 2, PSA 107.02, QED 0.5
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3ccccc3s2)c(=O)c2ccccc12
InChIKey: IBKOYZAYWVWDQR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 351.39, ALogP 2.68, HBA 6, HBD 1, PSA 85.08, QED 0.61
Compound (SMILES): C[C@H](CO)NC1CC(=O)N([C@H]2CC3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: LJTXIIWEVACSSL-XATHEHHXSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of binding of [3H]oxytocin to rat uterine oxytocin receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 557.76, ALogP 2.59, HBA 6, HBD 2, PSA 107.02, QED 0.5
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCn3c4c(c5cc(Cl)ccc53)CCCC4)cc1C(c1ccccc1Cl)=NC2
InChIKey: XHBIPBKAFQMVNN-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 556.52, ALogP 7.18, HBA 6, HBD 0, PSA 48, QED 0.22
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCOc3cccnc3)cc1C(c1ccccc1Cl)=NC2
InChIKey: WFBVGLAXUOJHIY-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 445.94, ALogP 4.47, HBA 7, HBD 0, PSA 65.19, QED 0.44
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)N[C@@H](C(=O)O)C(C)C
InChIKey: KHGPGZYNUPPZOL-YHCMTOLSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was determined against HIV-1 protease.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 681.73, ALogP 4.67, HBA 7, HBD 4, PSA 160.13, QED 0.15
Compound (SMILES): O=C(O)Cc1nn(-c2nc3ccccc3s2)c(=O)c2ccccc12
InChIKey: CDOCOEYPHPYZDQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.36, ALogP 2.62, HBA 6, HBD 1, PSA 85.08, QED 0.62
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(F)ccc3s2)c(=O)c2ccccc12
InChIKey: QUBABKJOUGUHAK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 369.38, ALogP 2.82, HBA 6, HBD 1, PSA 85.08, QED 0.6
Compound (SMILES): CN(C)CCCCCC1CCCCC1
InChIKey: GELRCLKVOPWJBW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 197.37, ALogP 3.69, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): c1ccc(CNCCCCCC2CCCCC2)cc1
InChIKey: WFYQBAUTQQAKDH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 259.44, ALogP 4.92, HBA 1, HBD 1, PSA 12.03, QED 0.65
Compound (SMILES): O=C(O)CCC/C=C\C[C@H]1[C@H](F)CC[C@@H]1NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: KQPSUDMVEYUKEU-IRDKLXQLSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 419.52, ALogP 4.44, HBA 3, HBD 2, PSA 83.47, QED 0.47
Compound (SMILES): O=C(O)CC/C=C\C[C@H]1[C@H](F)CC[C@@H]1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: MWXDJFWHAWJPFZ-ILRWPJQHSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 424.32, ALogP 4.2, HBA 3, HBD 2, PSA 83.47, QED 0.61
Compound (SMILES): O=C(O)COCCCC[C@H]1[C@H](F)CC[C@@H]1NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: LVEHTLZIWVMPRL-MJBXVCDLSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 418.44, ALogP 2.26, HBA 6, HBD 2, PSA 135.84, QED 0.32
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCn3cnc4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIKey: OZRSDKXTXHALOY-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 468.97, ALogP 5.04, HBA 7, HBD 0, PSA 60.89, QED 0.34
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCN3C(=O)C(=O)c4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIKey: QALQFKFBGHKSQV-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 497.97, ALogP 4.22, HBA 7, HBD 0, PSA 80.45, QED 0.31
Compound (SMILES): Cc1nnc2n1-c1ccc(C#CCN3C(=O)CCc4ccccc43)cc1C(c1ccccc1F)=N[C@@H]2C
InChIKey: VTXDWOOLDDTASH-LJQANCHMSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 489.55, ALogP 4.96, HBA 5, HBD 0, PSA 63.38, QED 0.37
Compound (SMILES): CCCCC/C(=C\C=C\C(=O)N[C@H](C)CCCc1cccnc1)c1ccc(OC)cc1
InChIKey: HLCHRSFXEXAMLU-YDQNRGGDSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to dog platelets.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 420.6, ALogP 6.14, HBA 3, HBD 1, PSA 51.22, QED 0.24
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCn3c(=O)c4ccccc4c4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIKey: MPMZSZMDCRPSRF-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 546.06, ALogP 6.16, HBA 7, HBD 0, PSA 65.07, QED 0.19
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(O)cc(O)c3s2)c(=O)c2ccccc12
InChIKey: KDKDGCCACGVEKM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 383.39, ALogP 2.09, HBA 8, HBD 3, PSA 125.54, QED 0.49
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(F)cc(F)c3s2)c(=O)c2ccccc12
InChIKey: KNWXUWPPDTZSFW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 387.37, ALogP 2.96, HBA 6, HBD 1, PSA 85.08, QED 0.58
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCn3c4c(c5ccccc53)CCCCC4)cc1C(c1ccccc1Cl)=NC2
InChIKey: ACOAOQXYMXNUDR-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 536.1, ALogP 6.92, HBA 6, HBD 0, PSA 48, QED 0.18
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCN3C(=O)COc4ccc(Cl)cc43)cc1C(c1ccccc1Cl)=NC2
InChIKey: IIFLGGHRTRNVBN-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 534.43, ALogP 5.07, HBA 7, HBD 0, PSA 72.61, QED 0.34
Compound (SMILES): c1ccc(CCCCCN2CCCCC2)cc1
InChIKey: MRACOXALPXCQLZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 231.38, ALogP 3.89, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): c1ccc(CCCCCN2CCCC2)cc1
InChIKey: MMRLVNIMSBPBEB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 217.36, ALogP 3.5, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): O=C(O)CCC/C=C\C[C@H]1[C@H](F)CC[C@@H]1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: DHKYOTGHYYFQAZ-LDSTVHHRSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 438.35, ALogP 4.59, HBA 3, HBD 2, PSA 83.47, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2CCC=C2C/C=C\CCC(=O)O)cc1
InChIKey: GIQDDMZJUFQGMK-KYVUIXNKSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 349.45, ALogP 3.17, HBA 3, HBD 2, PSA 83.47, QED 0.71
Compound (SMILES): O=C(O)COCCCC[C@H]1[C@H](F)CC[C@@H]1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: HOEHYOJNNDHTBL-GUTXKFCHSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 409.43, ALogP 2.63, HBA 4, HBD 2, PSA 92.7, QED 0.58
Compound (SMILES): O=C(O)CCC/C=C\C[C@H]1[C@H](F)CC[C@@H]1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: UUQKZYUOWKVERG-CIWJSOGRSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 403.9, ALogP 3.94, HBA 3, HBD 2, PSA 83.47, QED 0.48
Compound (SMILES): Nc1c(I)cc(C(=O)OCCCc2c[nH]cn2)cc1I
InChIKey: UNHCHXIPAZYWRZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity tested against Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 497.07, ALogP 2.99, HBA 4, HBD 2, PSA 81, QED 0.29
Compound (SMILES): O=C(CCc1ccc(I)cc1)OCCCc1c[nH]cn1
InChIKey: ASQUEGTXNJDXRT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity tested against Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 384.22, ALogP 3.12, HBA 3, HBD 1, PSA 54.98, QED 0.45
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.CS(=O)(=O)O
InChIKey: IRHXGOXEBNJUSN-YOXDLBRISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was determined against HIV-1 protease.
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 670.86, ALogP 3.09, HBA 7, HBD 5, PSA 166.75, QED 0.2
Compound (SMILES): Cc1nnc2n1-c1ccc(C#CCN3C(=O)c4cccc5cccc(c45)C3=O)cc1C(c1ccccc1Cl)=NC2
InChIKey: PAETVDHVOHYOBY-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 542, ALogP 5.38, HBA 6, HBD 0, PSA 80.45, QED 0.22
Compound (SMILES): Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2
InChIKey: JGPJQFOROWSRRS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Competitive inhibition of Platelet activating factor receptor in rabbit-washed platelets
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 455.97, ALogP 3.43, HBA 7, HBD 0, PSA 72.61, QED 0.6
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCn3c(=O)n(C)c4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIKey: XQDKFZYQNGLBOC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 499, ALogP 4.35, HBA 8, HBD 0, PSA 70, QED 0.34
Compound (SMILES): O=C(O)Cc1nn(Cc2ccc(-c3nc4ccccc4s3)cc2)c(=O)c2ccccc12
InChIKey: PJXVPQIUWJKKNW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.49, ALogP 4.35, HBA 6, HBD 1, PSA 85.08, QED 0.45
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)C=CC1=O)C2
InChIKey: WOXTULNHNGBGSH-YBRGPARMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of binding of [3H]oxytocin to rat uterine oxytocin receptor
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 482.65, ALogP 3.42, HBA 4, HBD 0, PSA 74.76, QED 0.62
Compound (SMILES): C=CCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: LGQCVMYAEFTEFN-VUOHQMJNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]pentazocine binding to sigma-1 sites in guinea pig brain membranes
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 257.38, ALogP 3.1, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): O=C(O)CC/C=C\CC1=CCC[C@@H]1NS(=O)(=O)c1ccccc1
InChIKey: KFERRXJTHQVOJB-SWQCVOCJSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 335.43, ALogP 2.86, HBA 3, HBD 2, PSA 83.47, QED 0.72
Compound (SMILES): O=C(O)CCCCC[C@@H]1[C@@H](CNS(=O)(=O)c2ccc(F)cc2)CC[C@H]1F
InChIKey: YHHIEZNCKVHCAW-KBRIMQKVSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 389.46, ALogP 3.5, HBA 3, HBD 2, PSA 83.47, QED 0.6
Compound (SMILES): O=C(O)CCC/C=C\CC1=CCC[C@@H]1NS(=O)(=O)c1cccc2cccnc12
InChIKey: GPPLBODEAKUTIR-PFOXWKGBSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 400.5, ALogP 3.8, HBA 4, HBD 2, PSA 96.36, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)OCCCc2c[nH]cn2)cc1I
InChIKey: XKMBMTGLECYSDL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity tested against Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 370.19, ALogP 3.11, HBA 3, HBD 1, PSA 54.98, QED 0.5
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCN3C(=O)CCc4cc(Cl)cc(Cl)c43)cc1C(c1ccccc1Cl)=NC2
InChIKey: IJVVLMZJLHUEKT-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 566.9, ALogP 6.28, HBA 6, HBD 0, PSA 63.38, QED 0.27
Compound (SMILES): Cc1nnc2n1-c1ccc(C#CCOc3cccnc3)cc1C(c1ccccc1Cl)=NC2
InChIKey: FMXRCLHEYDEDDR-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 439.91, ALogP 4.41, HBA 6, HBD 0, PSA 65.19, QED 0.44
Compound (SMILES): Cc1nnc2n1-c1ccc(C#CCN3C(=O)CCc4ccccc43)cc1C(c1ccccc1F)=N[C@H]2C
InChIKey: VTXDWOOLDDTASH-IBGZPJMESA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 489.55, ALogP 4.96, HBA 5, HBD 0, PSA 63.38, QED 0.37
Compound (SMILES): O=C1CCc2ccccc2N1CC#Cc1ccc2c(c1)C(c1ccc(Cl)cc1)=NCc1nnc(C(F)(F)F)n1-2
InChIKey: RBKRMZVGBRGQJV-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 545.95, ALogP 5.62, HBA 5, HBD 0, PSA 63.38, QED 0.31
Compound (SMILES): COc1cc2c(cc1OC)C(=O)N(CC#Cc1cc3c(s1)-n1c(C)nnc1CN=C3c1ccccc1Cl)CC2
InChIKey: NMVBVXNQIZWNSD-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 558.06, ALogP 4.71, HBA 8, HBD 0, PSA 81.84, QED 0.34
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCn3ccc4ccccc4c3=O)cc1C(c1ccccc1Cl)=NC2
InChIKey: KZADDXIFBRMCJR-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 496, ALogP 5.01, HBA 7, HBD 0, PSA 65.07, QED 0.32
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCN3C(=O)CCc4ccc(Cl)cc43)cc1C(c1ccccc1Cl)=NC2
InChIKey: LFIKSXHPXIWSHR-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 532.46, ALogP 5.63, HBA 6, HBD 0, PSA 63.38, QED 0.31
Compound (SMILES): CC(=O)OC1CC(=O)N([C@H]2CC3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: WABPNYOPWPTKTM-ZIJMMUQSSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of binding of [3H]oxytocin to rat uterine oxytocin receptor
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 542.7, ALogP 3.18, HBA 6, HBD 0, PSA 101.06, QED 0.42
Compound (SMILES): O=C(O)CCC/C=C\CC1=CCC[C@@H]1NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: ZVSUGAJNFKXNMF-IDDPWKIZSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 399.51, ALogP 4.41, HBA 3, HBD 2, PSA 83.47, QED 0.48