lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2c1-c1ccc(NC(C)=O)cc1C(c1ccccc1)O2
InChIKey: NPJUEJROUXNDFX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 106-131 nM
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 345.4, ALogP 4.8, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): Cc1cc(Cl)cc2c(-c3ccccc3Cl)c(NC(=O)Nc3ccc(F)cc3F)cnc12
InChIKey: NRFHTLXNXGCPJE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in rat microsomes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 458.3, ALogP 7.44, HBA 2, HBD 2, PSA 54.02, QED 0.34
Compound (SMILES): c1ccc(CN2CCN(c3nc4scc(-c5ccccc5)c4n4cccc34)CC2)cc1
InChIKey: RQPNBYPBNQHGRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 424.57, ALogP 5.54, HBA 5, HBD 0, PSA 23.78, QED 0.38
Compound (SMILES): c1ccc(CN2CCN(c3nc4sc(-c5ccccc5)cc4n4cccc34)CC2)cc1
InChIKey: UJCWXFPFFHIOCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.57, ALogP 5.54, HBA 5, HBD 0, PSA 23.78, QED 0.38
Compound (SMILES): c1cc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3sccc3n2c1
InChIKey: OUZIPSMKVVNNRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 392.48, ALogP 3.6, HBA 7, HBD 0, PSA 42.24, QED 0.53
Compound (SMILES): CCCc1cc2ncnn2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: SVVWSGPACGBKOG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Tested for binding affinity against angiotensin II receptor in bovine adrenal cortex
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 412.46, ALogP 2.74, HBA 8, HBD 1, PSA 106.65, QED 0.46
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)C[C@H]1CCc2ccccc2C1
InChIKey: QMJJXAFXBUQILR-VDGAXYAQSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 365.48, ALogP 2.69, HBA 3, HBD 0, PSA 64.41, QED 0.83
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N[C@@H](CC(=O)O)Cc3ccccc3)C2)cc1.O=C(O)C(F)(F)F
InChIKey: FWQDJNZCRUOYAB-XRVQSCEISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 408.46, ALogP 2.06, HBA 5, HBD 4, PSA 137.86, QED 0.37
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N[C@H](CCc3ccncc3)CC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: VCKLQNKWHUBRNL-XRVQSCEISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 423.47, ALogP 1.84, HBA 6, HBD 4, PSA 150.75, QED 0.34
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccc(F)cc1-3
InChIKey: GXFYVOIWLKLUCK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity was determined against hPR (human progesterone receptor) compared to that of progesterone (100%)
Measurement: EC50 = 2112 nM (pChEMBL 5.670000076293945)
Descriptors: MW 295.36, ALogP 4.99, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)CC1Cc2ccccc2C1
InChIKey: NBLRRMDFSJKWRK-ROUUACIJSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 369.49, ALogP 2.21, HBA 4, HBD 0, PSA 64.41, QED 0.82
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1CCCCN(CCCOc2ccccc2)C1=O
InChIKey: AHULRDCJAMYXHU-QUCCMNQESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 433.55, ALogP 2.51, HBA 5, HBD 3, PSA 107.97, QED 0.28
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1CCCCN(CCOc2ccccc2)C1=O
InChIKey: AWZZZYKHBJFDFK-MJGOQNOKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 419.52, ALogP 2.12, HBA 5, HBD 3, PSA 107.97, QED 0.4
Compound (SMILES): CCCCCCCC[C@@H](C(=O)N[C@H]1CCCCN(CC(=O)OC)C1=O)[C@@H](C)C(=O)NO
InChIKey: WQNVXJKGBVCILF-KURKYZTESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 441.57, ALogP 2.17, HBA 6, HBD 3, PSA 125.04, QED 0.17
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)NC2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)C(CC(=O)O)NC(=O)OCc2ccccc2)cc1
InChIKey: DNXCLCFATYFDDU-CPRUFWLCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 724.81, ALogP 2.79, HBA 9, HBD 7, PSA 195.55, QED 0.09
Compound (SMILES): Cc1cc(C)c2ncc(NC(=O)Nc3c(C(C)C)cccc3C(C)C)c(-c3ccccc3Cl)c2c1
InChIKey: LRZCGUKHIAQMQY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in rat microsomes
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 486.06, ALogP 9.06, HBA 2, HBD 2, PSA 54.02, QED 0.3
Compound (SMILES): Cc1cc(C)c2ncc(NC(=O)Nc3c(F)cc(F)cc3F)c(-c3ccccc3Cl)c2c1
InChIKey: SJMJDMQSMSNGSP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in rat microsomes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 455.87, ALogP 7.23, HBA 2, HBD 2, PSA 54.02, QED 0.34
Compound (SMILES): COC(=O)[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C/c1cccc4ccccc14)CN23
InChIKey: JKAFFXOGVDWHNS-HEAKJBHMSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of reuptake of [3H]-NE at Norepinephrine transporter
Measurement: Ki = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 333.43, ALogP 3.88, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C(O)CC/C=C\CC[C@@H]1[C@@H](c2cccnc2)S(=O)(=O)C[C@H]1OCc1ccc(-c2ccccc2)cc1
InChIKey: IHKJRADEMBOYGC-RMZINKPKSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 505.64, ALogP 5.62, HBA 5, HBD 1, PSA 93.56, QED 0.34
Compound (SMILES): CCCc1cc(=O)n(CCN2C(=O)c3ccccc3C2=O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: PKGZJJXRAFKTJO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Tested for binding affinity against angiotensin II receptor in rat adrenal cortex
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 561.6, ALogP 3.15, HBA 9, HBD 1, PSA 135.84, QED 0.27
Compound (SMILES): CCCCc1cc(=O)n(Cc2ccccc2C(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QZLYOKHNUOFSHZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Tested for binding affinity against angiotensin II receptor in bovine adrenal cortex
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 550.62, ALogP 4.08, HBA 9, HBD 1, PSA 124.76, QED 0.26
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC1Cc2ccccc2C1
InChIKey: BPDMDQAKGPKONQ-OALUTQOASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 351.45, ALogP 2.3, HBA 3, HBD 0, PSA 64.41, QED 0.84
Compound (SMILES): Cc1ccc(Cc2nc(-c3ccsc3)no2)cc1
InChIKey: VSWGLBAVZHBJDE-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Staphylococcus aureus.
Measurement: IC50 = 50700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 256.33, ALogP 3.7, HBA 4, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccc(Br)cc1-3
InChIKey: KRGAYZJXZMMOOH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity at human progesterone receptor in CV-1 cells.
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 356.26, ALogP 5.62, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(Cl)cccc1-3
InChIKey: CNWYJEBZDCMMPO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity at human progesterone receptor in CV-1 cells.
Measurement: EC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 311.81, ALogP 5.51, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): Cc1ccc(Cc2noc(-c3ccsc3)n2)cc1
InChIKey: OPCSLBQDZDQIHM-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Staphylococcus aureus.
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 256.33, ALogP 3.7, HBA 4, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): C[C@@H](NS(=O)(=O)c1cccc(-c2cccc(NC(=O)Nc3nc4ccccc4[nH]3)c2)c1)C(=O)O
InChIKey: DEDJXJGXINGTOV-CQSZACIVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of 125-I echistatin from Vitronectin receptor (alpha V beta 3)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 479.52, ALogP 3.63, HBA 5, HBD 5, PSA 153.28, QED 0.27
Compound (SMILES): CN1CCc2ccccc2Cc2[nH]c3ccccc3c2CC1
InChIKey: YEWGIGCYIAMFMA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]SCH23390 from human cloned dopamine D2L receptor
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 290.41, ALogP 3.79, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CC=CCC2)C1
InChIKey: NKZSMSGDVPNCJH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 426.34, ALogP 3.08, HBA 4, HBD 0, PSA 53.09, QED 0.69
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN(C)C)C1
InChIKey: IYHYXKBLRAJUGQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 388.3, ALogP 2.38, HBA 4, HBD 0, PSA 53.09, QED 0.8
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCC(=O)C2)C1
InChIKey: BSYJAYJSCWBHEZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 428.32, ALogP 2.09, HBA 5, HBD 0, PSA 70.16, QED 0.73
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCC(O)C2)C1
InChIKey: LHUIHXOQXLITOP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 430.33, ALogP 1.88, HBA 5, HBD 1, PSA 73.32, QED 0.79
Compound (SMILES): CCN(CC)CCCC(C)Nc1cc(CCCCCCCCc2cc(NC(C)CCCN(CC)CC)c3ccccc3n2)nc2ccccc12
InChIKey: VBAHGGRHGCJSEY-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin formation in Plasmodium falciparum
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 681.07, ALogP 10.75, HBA 6, HBD 2, PSA 56.32, QED 0.07
Compound (SMILES): CC(=O)N1N=C(c2ccc(O)cc2)CC1c1cccc(Cl)c1
InChIKey: NFNIZHGTFPKXQX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human monoamine oxidase A
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 314.77, ALogP 3.74, HBA 3, HBD 1, PSA 52.9, QED 0.92
Compound (SMILES): CC(=O)N1N=C(c2ccc(O)cc2)CC1c1cccc(C)c1
InChIKey: VWQAHJKZHDZZOO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human monoamine oxidase A
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 294.35, ALogP 3.4, HBA 3, HBD 1, PSA 52.9, QED 0.92
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NC(CC(=O)O)CC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: INQPNPKWXXRNBB-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 376.37, ALogP 0.29, HBA 6, HBD 5, PSA 175.16, QED 0.3
Compound (SMILES): N=C(N)c1ccc(C2=NO[C@@H](CC(=O)N[C@@H](CC(=O)O)c3cccnc3)C2)cc1.O=C(O)C(F)(F)F
InChIKey: HIRHCVRVYNXKGG-RCPFAERMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 395.42, ALogP 1.58, HBA 6, HBD 4, PSA 150.75, QED 0.39
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N[C@@H](CC(=O)O)C(=O)NCCc3ccccc3)C2)cc1.O=C(O)C(F)(F)F
InChIKey: OPOXZULDWVDAKN-PTTASYIOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 465.51, ALogP 1.17, HBA 6, HBD 5, PSA 166.96, QED 0.25
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NC[C@H](NC(=O)OCCC(F)(F)F)C(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: GSGRZKNVAHKNIV-KQYRMMKASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 473.41, ALogP 1.1, HBA 7, HBD 5, PSA 176.19, QED 0.25
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cccnc1)O2
InChIKey: OAJSJJPMPWRFIG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 366-578 nM
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 382.44, ALogP 3.61, HBA 5, HBD 1, PSA 77.52, QED 0.75
Compound (SMILES): CCN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1
InChIKey: RYYBIXFSKONWMM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 500.02, ALogP 3.05, HBA 5, HBD 1, PSA 89.08, QED 0.58
Compound (SMILES): COc1ccccc1CN[C@@H]1CCCN[C@@H]1c1ccccc1
InChIKey: DTQNEFOKTXXQKV-IEBWSBKVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for inhibitory activity against substance P receptor.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 296.41, ALogP 3.28, HBA 3, HBD 2, PSA 33.29, QED 0.89
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NC[C@H](NC(=O)OCc3ccc(Br)cc3)C(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: LSAGAXYVSHRJNU-YHBSKVLESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 546.38, ALogP 2.11, HBA 7, HBD 5, PSA 176.19, QED 0.22
Compound (SMILES): Cc1cc2ncc(NC(=O)Nc3ccc(F)cc3F)c(-c3ccccc3Cl)c2cc1C
InChIKey: FFKNNBNIAHVVCU-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in rat microsomes
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 437.88, ALogP 7.09, HBA 2, HBD 2, PSA 54.02, QED 0.36
Compound (SMILES): CC(C)c1ccc2ncc(NC(=O)Nc3ccc(F)cc3F)c(-c3ccccc3Cl)c2c1
InChIKey: CMBTZKNNZJTRRF-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in rat microsomes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 451.9, ALogP 7.6, HBA 2, HBD 2, PSA 54.02, QED 0.34
Compound (SMILES): CCc1ccc2ncc(NC(=O)Nc3ccc(F)cc3F)c(-c3ccccc3Cl)c2c1
InChIKey: FEQQVGCUWPILNG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in rat microsomes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 437.88, ALogP 7.04, HBA 2, HBD 2, PSA 54.02, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1F)Nc1cnc2ccc(Cl)cc2c1-c1ccccc1
InChIKey: KZZIGHIACRGEKD-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in rat microsomes
Measurement: IC50 = 929 nM (pChEMBL 6.03000020980835)
Descriptors: MW 391.83, ALogP 6.34, HBA 2, HBD 2, PSA 54.02, QED 0.43
Compound (SMILES): N=C(c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2)cc1)N1CCCC1
InChIKey: RKWPCWLZTAQWDI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 517.08, ALogP 4.12, HBA 5, HBD 1, PSA 84.78, QED 0.42
Compound (SMILES): N=C(c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2)cc1)N1CCC1
InChIKey: JEAIWPGEPYZCTF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 503.05, ALogP 3.73, HBA 5, HBD 1, PSA 84.78, QED 0.43
Compound (SMILES): CN(C)C(=O)CC1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1ccc(C2=NCCN2C)cc1
InChIKey: FMVPCAMMFIDRDJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 571.1, ALogP 2.51, HBA 6, HBD 1, PSA 109.39, QED 0.49
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1ccc2ccccc2c1
InChIKey: ZYHYXAJELFULHC-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P28857
Assay: Inhibitory activity against Human Cytomegalovirus (HCMV) polymerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.77, ALogP 4.42, HBA 1, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc2ccccc2c1
InChIKey: NLUWLSIWLAKEAN-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P28857
Assay: Inhibitory activity against Human Cytomegalovirus (HCMV) polymerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.29, ALogP 4, HBA 3, HBD 1, PSA 72.24, QED 0.59
Compound (SMILES): NCCCCNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1ccccc1
InChIKey: CKUHVWJCONRCIC-OAQYLSRUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity on mouse melanocortin 1 receptor (mMC1R) stably expressed in HEK cells
Measurement: EC50 = 42400 nM (pChEMBL 4.369999885559082)
Descriptors: MW 407.52, ALogP 2.43, HBA 3, HBD 5, PSA 112.04, QED 0.33
Compound (SMILES): CN1CCN=C1c1ccc(CN2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2=O)cc1
InChIKey: SSOFKFLAKCJNFZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 486, ALogP 2.55, HBA 5, HBD 1, PSA 89.08, QED 0.6
Compound (SMILES): Cc1cc(Cl)c2ncc(NC(=O)Nc3ccc(F)cc3F)c(-c3ccccc3Cl)c2c1
InChIKey: ISEBTYLPIRENJV-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in rat microsomes
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 458.3, ALogP 7.44, HBA 2, HBD 2, PSA 54.02, QED 0.34
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1CCCCNC1=O
InChIKey: GNRZLXTVDQAZEM-MNOVXSKESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 299.37, ALogP 0.33, HBA 4, HBD 4, PSA 107.53, QED 0.42
Compound (SMILES): O=C(c1ccc(C2=NCCCN2)cc1)N1CCN(S(=O)(=O)c2ccc3cc(Br)ccc3c2)CC1
InChIKey: ZUNJSFCKYIGUOQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 541.47, ALogP 3.49, HBA 5, HBD 1, PSA 82.08, QED 0.55
Compound (SMILES): COc1ccc(CCNC[C@H](O)COc2ccc(Cc3nc(C(C)=O)c[nH]3)cc2)cc1OC
InChIKey: OJTNSNXDLZHYDI-FQEVSTJZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 453.54, ALogP 2.79, HBA 7, HBD 3, PSA 105.7, QED 0.27
Compound (SMILES): Cc1cc2c(OCC(O)CNC(C)C)cccc2[nH]1
InChIKey: NXWGWUVGUSFQJC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 262.35, ALogP 2.21, HBA 3, HBD 3, PSA 57.28, QED 0.75
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(C1CCCCC1)O2
InChIKey: UYCHJDRKQKLTMT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 43-50 nM
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 387.5, ALogP 4.75, HBA 4, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): Cc1noc([C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)n1
InChIKey: PJRWRMQSTJEZGT-KGLIPLIRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35248 from dopamine transporter (DAT) of rat striatal membrane
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 291.78, ALogP 3.23, HBA 4, HBD 0, PSA 42.16, QED 0.85
Compound (SMILES): CNc1cccc(C2Oc3cccc(OC)c3-c3ccc(NS(C)(=O)=O)cc32)c1
InChIKey: JZDXQXQFWMXKGG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 410.5, ALogP 4.26, HBA 5, HBD 2, PSA 76.66, QED 0.66
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1ccccn1)O2
InChIKey: UCIRLEHFZNLGJE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 1428-1433 nM
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 382.44, ALogP 3.61, HBA 5, HBD 1, PSA 77.52, QED 0.75
Compound (SMILES): c1ccc([C@H]2NCCC[C@]23CC[C@H](c2ccccc2)N3)cc1
InChIKey: GRYIEKFVLVUNGP-AQNXPRMDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for inhibitory activity against substance P receptor.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 292.43, ALogP 3.97, HBA 2, HBD 2, PSA 24.06, QED 0.87
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cccc(O)c1)O2
InChIKey: IWVQWKVSZZNDKW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 215-217 nM
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 397.45, ALogP 3.92, HBA 5, HBD 2, PSA 84.86, QED 0.7
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1ccc2ccccc2c1O
InChIKey: LSUIBLVDVBWYCI-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P28857
Assay: Inhibitory activity against Human Cytomegalovirus (HCMV) polymerase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 311.77, ALogP 4.13, HBA 2, HBD 2, PSA 49.33, QED 0.76
Compound (SMILES): NCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1ccccc1
InChIKey: CWJHVSDNADCVQK-QFIPXVFZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity on mouse melanocortin 1 receptor (mMC1R) stably expressed in HEK cells
Measurement: EC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 421.55, ALogP 2.82, HBA 3, HBD 5, PSA 112.04, QED 0.31
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)CC1CC(c2ccc(NC(=N)N)cc2)=NO1)C(=O)O
InChIKey: OWQRVBUFYPCMOB-WMCAAGNKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 448.48, ALogP 0.97, HBA 7, HBD 6, PSA 188.22, QED 0.16
Compound (SMILES): C=CCCOC(=O)N[C@@H](CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: QNQDWESMHJUCLG-OIBOYYEISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 431.45, ALogP 0.73, HBA 7, HBD 5, PSA 176.19, QED 0.15
Compound (SMILES): COc1cc2ccccc2cc1C(=O)NCc1ccc(Cl)cc1
InChIKey: VGOMFNBWNCJTJD-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P28857
Assay: Inhibitory activity against Human Cytomegalovirus (HCMV) polymerase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.8, ALogP 4.43, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): N=C(c1ccc(CN2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2=O)cc1)N1CCC1
InChIKey: LBSKPDZNSMFDCC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 486, ALogP 2.89, HBA 4, HBD 2, PSA 100.57, QED 0.43
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccc([N+](=O)[O-])cc1-3
InChIKey: WFOHHEVAQLCSFM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity at human progesterone receptor in CV-1 cells.
Measurement: EC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 322.36, ALogP 4.76, HBA 4, HBD 1, PSA 64.4, QED 0.61
Compound (SMILES): CCCCC[C@H](CC(=O)NO)C(=O)N[C@H]1CCCCN(CC(=O)OC)C1=O
InChIKey: PYYFTRAOBJSVDA-KGLIPLIRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 385.46, ALogP 0.75, HBA 6, HBD 3, PSA 125.04, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(CNC(=O)CCc2nc3ccccc3[nH]2)cc1)C(=O)NCc1ccccc1
InChIKey: JANCESINOVSQRO-LVCCDNIOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 704.87, ALogP 5.08, HBA 7, HBD 6, PSA 157.47, QED 0.08
Compound (SMILES): CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1cccc(Oc2ccc(C(=O)O)cc2)c1CCC(=O)O
InChIKey: GEFDIHZMVJQGHK-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: LTB4 receptor antagonist activity was determined by inhibition of specific binding of [3H]LTB4 in human neutrophil
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 574.6, ALogP 7.12, HBA 6, HBD 3, PSA 122.52, QED 0.14
Compound (SMILES): CCC(C)C(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(OC)cc1)C(=O)NC1c2ccccc2CC1O
InChIKey: NFVMZTGQYWKGPM-LFOMSTIPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 722.88, ALogP 4.36, HBA 8, HBD 6, PSA 158.25, QED 0.09
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(CNC(=O)Nc2ccccc2)cc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: BINOTCGOOKKVGX-YDTHXOAPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 693.85, ALogP 4.74, HBA 7, HBD 7, PSA 161.05, QED 0.11
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(OCCN2CCOCC2)cc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: BWEGTAQVOZUNIS-AQKVXZDRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 674.84, ALogP 3.13, HBA 9, HBD 5, PSA 141.62, QED 0.17
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N[C@@H](CC(=O)O)C(=O)N3CCC4CCC(CC4)C3)C2)cc1.O=C(O)C(F)(F)F
InChIKey: SZBXDDGAZIKBRN-JTJBPYANSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 483.57, ALogP 1.85, HBA 6, HBD 4, PSA 158.17, QED 0.33
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NC[C@H](NC(=O)OCc3ccccc3)C(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: FPDGRDSDSZWPLQ-YHBSKVLESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 467.48, ALogP 1.35, HBA 7, HBD 5, PSA 176.19, QED 0.26
Compound (SMILES): CCCCCCOC(=O)N[C@@H](CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: XODGQVKKXUVZNT-IXKLIVBYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 461.52, ALogP 1.73, HBA 7, HBD 5, PSA 176.19, QED 0.17
Compound (SMILES): CC(C)OC(=O)N[C@@H](CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: MWTPGDGADBENOJ-LDCKTULKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 419.44, ALogP 0.56, HBA 7, HBD 5, PSA 176.19, QED 0.29
Compound (SMILES): O=C(Oc1ccccc1)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
InChIKey: CLDQREFKVRQNCU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.4, ALogP 4.34, HBA 4, HBD 0, PSA 53.09, QED 0.64
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NC[C@H](NC(=O)OCCC3CC3)C(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: DXZBKPOLPLIZDF-RAOUYDSVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 445.48, ALogP 0.95, HBA 7, HBD 5, PSA 176.19, QED 0.25
Compound (SMILES): COC(=O)CN1CCCC[C@H](NC(=O)[C@@H](CC(=O)NO)CC(C)C)C1=O
InChIKey: QHXGYXNTOKVMKC-OLZOCXBDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 371.43, ALogP 0.21, HBA 6, HBD 3, PSA 125.04, QED 0.32
Compound (SMILES): c1cc2c(N3CCCCC3)nc3ccsc3n2c1
InChIKey: AKSHVAMBSAMQEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 64565.42 nM (pChEMBL 4.190000057220459)
Descriptors: MW 257.36, ALogP 3.54, HBA 4, HBD 0, PSA 20.54, QED 0.66
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(F)cc(Br)cc1-3
InChIKey: OFRWAMYYBARBJR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity at human progesterone receptor in CV-1 cells.
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 374.25, ALogP 5.76, HBA 2, HBD 1, PSA 21.26, QED 0.63
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1cc(C(F)(F)F)ccc1-3
InChIKey: DRJGFDIOQNMFDF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at human progesterone receptor.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 345.36, ALogP 5.87, HBA 2, HBD 1, PSA 21.26, QED 0.64
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)CC1CC(CCCC2CCNCC2)=NO1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: UXUSLAWATGKGOS-SZOUEMSFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 440.54, ALogP 1.79, HBA 7, HBD 4, PSA 138.35, QED 0.32
Compound (SMILES): CCCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
InChIKey: ZRGBDBQNZKZFDL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 442.39, ALogP 3.69, HBA 4, HBD 0, PSA 53.09, QED 0.67
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
InChIKey: NAILEPLTGOUWNK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 428.36, ALogP 3.3, HBA 4, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): CN1CCC2(c3ccccc3)CC1Cc1[nH]c3ccccc3c12
InChIKey: SGLHGFTZZNVMRY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]- DAMGO binding to Rat brain Opioid receptor mu 1
Measurement: IC50 = 7267 nM (pChEMBL 5.139999866485596)
Descriptors: MW 302.42, ALogP 4.1, HBA 1, HBD 1, PSA 19.03, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc2ccccc2c1O
InChIKey: DMQGAZLVAUUHLW-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P28857
Assay: Inhibitory activity against Human Cytomegalovirus (HCMV) polymerase
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 297.74, ALogP 4.45, HBA 2, HBD 2, PSA 49.33, QED 0.73
Compound (SMILES): CN(C)C(=N)c1ccc(CN2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2=O)cc1
InChIKey: PCEZACMZJOECFX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 473.99, ALogP 2.74, HBA 4, HBD 2, PSA 100.57, QED 0.44
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O
InChIKey: SRRJCHGGTPFZSS-WMCAAGNKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 433.47, ALogP 0.95, HBA 7, HBD 5, PSA 176.19, QED 0.2
Compound (SMILES): COCCN1CCCC[C@H](NC(=O)[C@H](CC(C)C)[C@@H](CCCO)C(=O)NO)C1=O
InChIKey: JLEGVELHGVWFGG-ZACQAIPSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 415.53, ALogP 0.69, HBA 6, HBD 4, PSA 128.2, QED 0.27
Compound (SMILES): CSCCC(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(CC(C)C)C(=O)NC(C(=O)NCc1ccccc1)C(C)C
InChIKey: LNMPJCHUUOFABS-RZUSLOTHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity for human brain memapsin 2 beta-Secretase (BACE)
Measurement: Ki = 10491 nM (pChEMBL 4.980000019073486)
Descriptors: MW 764.09, ALogP 5.18, HBA 8, HBD 6, PSA 174.96, QED 0.09
Compound (SMILES): CCCCCCCC[C@@H](C(=O)N[C@H]1CCCCN(CCOC)C1=O)[C@@H](C)C(=O)NO
InChIKey: TZBWHAVQMPRLJF-QRVBRYPASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 427.59, ALogP 2.64, HBA 5, HBD 3, PSA 107.97, QED 0.22
Compound (SMILES): CCCCCCCC[C@@H](C(=O)N[C@H]1CCCCN(CCOC)C1=O)[C@H](C)C(=O)NO
InChIKey: TZBWHAVQMPRLJF-OTWHNJEPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 427.59, ALogP 2.64, HBA 5, HBD 3, PSA 107.97, QED 0.22
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N[C@H](CCc3ccccn3)CC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: SSPFWOLASHZJEW-XRVQSCEISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 423.47, ALogP 1.84, HBA 6, HBD 4, PSA 150.75, QED 0.34
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NC[C@H](NC(=O)NCc3ccccc3)C(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: BGOCYTIKMOECOZ-YHBSKVLESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 466.5, ALogP 0.92, HBA 6, HBD 6, PSA 178.99, QED 0.22
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)C1(c2cccc(O)c2)CCN(C)C(C3)C1
InChIKey: QRSAMOUGQMIXEX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]- DAMGO binding to Rat brain Opioid receptor mu 1
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 348.45, ALogP 3.82, HBA 3, HBD 2, PSA 48.49, QED 0.74
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIKey: AHYFYYVVAXRMKB-QGZVFWFLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of recombinant stromelysin catalytic domain.
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 338.36, ALogP 3.09, HBA 3, HBD 3, PSA 91.42, QED 0.64
Compound (SMILES): N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: QIVBCDIJIAJPQS-SECBINFHSA-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 204.23, ALogP 1.12, HBA 2, HBD 3, PSA 79.11, QED 0.7
Compound (SMILES): CCC[C@@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(CCOC)C1=O
InChIKey: KJWDSNDCRUJSLL-ZACQAIPSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 399.53, ALogP 1.71, HBA 5, HBD 3, PSA 107.97, QED 0.36
Compound (SMILES): O=C(NCc1ccc([N+](=O)[O-])cc1)c1cc2cccc(O)c2cc1O
InChIKey: VIIOGSSUSKLYMF-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P28857
Assay: Inhibitory activity against Human Cytomegalovirus (HCMV) polymerase
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 338.32, ALogP 3.09, HBA 5, HBD 3, PSA 112.7, QED 0.5
Compound (SMILES): N=C(c1ccc(CN2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2=O)cc1)N1CCCCC1
InChIKey: HPYXDZDTJDOLMN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 514.05, ALogP 3.67, HBA 4, HBD 2, PSA 100.57, QED 0.4
Compound (SMILES): O=C(NCc1ccc([N+](=O)[O-])cc1)c1cc2cc(Br)ccc2c(Br)c1O
InChIKey: DWILZSKHVNXPEV-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P28857
Assay: Inhibitory activity against Human Cytomegalovirus (HCMV) polymerase
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 480.11, ALogP 4.91, HBA 4, HBD 2, PSA 92.47, QED 0.41
Compound (SMILES): O=C(NCc1ccc([N+](=O)[O-])cc1)c1ccc2ccccc2c1O
InChIKey: GXQSALKDCSGKSP-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P28857
Assay: Inhibitory activity against Human Cytomegalovirus (HCMV) polymerase
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 322.32, ALogP 3.38, HBA 4, HBD 2, PSA 92.47, QED 0.57
Compound (SMILES): NCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCCc1ccccc1
InChIKey: ALCIJSWNWVGYMD-QFIPXVFZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity on mouse melanocortin 1 receptor (mMC1R) stably expressed in HEK cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.55, ALogP 2.48, HBA 3, HBD 5, PSA 112.04, QED 0.31
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(c3nc4cc(-c5ccccc5)sc4n4cccc34)CC2)c1
InChIKey: LBCCJNLNXBZJDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.54, ALogP 6.56, HBA 5, HBD 0, PSA 23.78, QED 0.29
Compound (SMILES): c1ccc(-c2cc3nc(N4CCNCC4)c4cccn4c3s2)cc1
InChIKey: DYFVORIBDGMRNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 334.45, ALogP 3.63, HBA 5, HBD 1, PSA 32.57, QED 0.61
Compound (SMILES): C#CCN(C)C(=O)CC1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1ccc(C2=NCCN2C)cc1
InChIKey: BWWMOJDZNOTWON-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 595.13, ALogP 2.51, HBA 6, HBD 1, PSA 109.39, QED 0.42
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
InChIKey: HJUAKZYKCANOOZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.
Measurement: IC50 = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 414.33, ALogP 2.91, HBA 4, HBD 0, PSA 53.09, QED 0.76
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCC2(CC1CN1CCCC1)OCCO2
InChIKey: LWUQHEXXEFUHHQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Opioid receptor kappa 1 agonist potency was determined in vitro using rabbit vas deferens (LVD) preparation
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 413.35, ALogP 3.37, HBA 4, HBD 0, PSA 42.01, QED 0.76
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NC[C@H](NC(=O)OCCC3CCCC3)C(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: SYBCKISMONUNBO-YHBSKVLESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 473.53, ALogP 1.73, HBA 7, HBD 5, PSA 176.19, QED 0.24
Compound (SMILES): NCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NN1CCC(Cc2ccccc2)CC1
InChIKey: VUYFAMFIIFAPOD-SANMLTNESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity on mouse melanocortin 1 receptor (mMC1R) stably expressed in HEK cells
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 490.65, ALogP 3.1, HBA 4, HBD 5, PSA 115.28, QED 0.27
Compound (SMILES): Cc1cc(C)c2ncc(NC(=O)Nc3ccc(F)cc3F)c(-c3ccccc3C)c2c1
InChIKey: UESRUJSKPQNTAE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in rat microsomes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 417.46, ALogP 6.75, HBA 2, HBD 2, PSA 54.02, QED 0.39
Compound (SMILES): CN1CCc2c([nH]c3ccccc23)Cc2[nH]c3ccccc3c2CC1
InChIKey: FPGUOUPJSRGOEB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against Dopamine receptor D1 of rat striatal receptor using [3H]SCH-23390
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 329.45, ALogP 4.27, HBA 1, HBD 2, PSA 34.82, QED 0.5